Molecule SMILES: CC(O)C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.00702, 1.27766, 1.22596
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1136.0901
Zero-point vibrational energy (Hartree): 0.169918
Internal energy at 0 K (Hartree): -403.055996
Internal energy at 298.15 K (Hartree): -403.047299
Enthalpy at 298.15 K (Hartree): -403.046355
Free energy at 298.15 K (Hartree): -403.089333
Heat capacity at 298.15 K (cal/mol K): 33.973
Atomization energy at 0 K (kcal/mol): -1868.187791841
Atomization energy at 298.15 K (kcal/mol): -1880.505793511
Atomization enthalpy at 298.15 K (kcal/mol): -1891.767697534
Atomization free energy at 298.15 K (kcal/mol): -1732.858573392