Molecule SMILES: CC(O)CC1CN1C
Rotational constants A, B, C (GHz): 3.6794, 1.11746, 1.02308
Dipole moment mu (Debye): 2.5515
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1255.9564
Zero-point vibrational energy (Hartree): 0.186878
Internal energy at 0 K (Hartree): -366.229466
Internal energy at 298.15 K (Hartree): -366.219959
Enthalpy at 298.15 K (Hartree): -366.219015
Free energy at 298.15 K (Hartree): -366.263823
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1880.5472091051
Atomization energy at 298.15 K (kcal/mol): -1893.24485372
Atomization enthalpy at 298.15 K (kcal/mol): -1905.100381257
Atomization free energy at 298.15 K (kcal/mol): -1741.614206469