Molecule SMILES: CCC(O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.31701, 0.83072, 0.81074
Dipole moment mu (Debye): 3.5789
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1491.0634
Zero-point vibrational energy (Hartree): 0.170035
Internal energy at 0 K (Hartree): -440.313233
Internal energy at 298.15 K (Hartree): -440.3037
Enthalpy at 298.15 K (Hartree): -440.302756
Free energy at 298.15 K (Hartree): -440.347905
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1892.9304717111
Atomization energy at 298.15 K (kcal/mol): -1904.723248348
Atomization enthalpy at 298.15 K (kcal/mol): -1915.985152371
Atomization free energy at 298.15 K (kcal/mol): -1758.1829541051