Molecule SMILES: CC(=O)Cc1ncco1
Rotational constants A, B, C (GHz): 3.6701, 1.08028, 0.95048
Dipole moment mu (Debye): 1.846
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1237.3946
Zero-point vibrational energy (Hartree): 0.123732
Internal energy at 0 K (Hartree): -437.939605
Internal energy at 298.15 K (Hartree): -437.931146
Enthalpy at 298.15 K (Hartree): -437.930202
Free energy at 298.15 K (Hartree): -437.974744
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1659.160778887
Atomization energy at 298.15 K (kcal/mol): -1668.073289214
Atomization enthalpy at 298.15 K (kcal/mol): -1676.963209217
Atomization free energy at 298.15 K (kcal/mol): -1551.4482315281