Molecule SMILES: NC(=O)C1(O)CCC1=O
Rotational constants A, B, C (GHz): 2.35952, 1.54268, 1.28827
Dipole moment mu (Debye): 1.9338
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1033.6123
Zero-point vibrational energy (Hartree): 0.12292
Internal energy at 0 K (Hartree): -475.063399
Internal energy at 298.15 K (Hartree): -475.054613
Enthalpy at 298.15 K (Hartree): -475.053669
Free energy at 298.15 K (Hartree): -475.09689
Heat capacity at 298.15 K (cal/mol K): 32.825
Atomization energy at 0 K (kcal/mol): -1600.1667752701
Atomization energy at 298.15 K (kcal/mol): -1608.873462645
Atomization enthalpy at 298.15 K (kcal/mol): -1617.763382648
Atomization free energy at 298.15 K (kcal/mol): -1491.164069407