Molecule SMILES: CC(O)C1C2C3C1CN23
Rotational constants A, B, C (GHz): 3.67754, 1.27328, 1.14798
Dipole moment mu (Debye): 3.0895
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1137.1712
Zero-point vibrational energy (Hartree): 0.171086
Internal energy at 0 K (Hartree): -403.072774
Internal energy at 298.15 K (Hartree): -403.064561
Enthalpy at 298.15 K (Hartree): -403.063617
Free energy at 298.15 K (Hartree): -403.105488
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1878.716137843
Atomization energy at 298.15 K (kcal/mol): -1891.3378538691
Atomization enthalpy at 298.15 K (kcal/mol): -1902.599757892
Atomization free energy at 298.15 K (kcal/mol): -1742.995981287