Molecule SMILES: NC(=O)C1COCC1=O
Rotational constants A, B, C (GHz): 2.64963, 1.46608, 0.9983
Dipole moment mu (Debye): 1.6854
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1129.6057
Zero-point vibrational energy (Hartree): 0.124643
Internal energy at 0 K (Hartree): -475.076934
Internal energy at 298.15 K (Hartree): -475.068774
Enthalpy at 298.15 K (Hartree): -475.06783
Free energy at 298.15 K (Hartree): -475.110259
Heat capacity at 298.15 K (cal/mol K): 30.203
Atomization energy at 0 K (kcal/mol): -1608.660109585
Atomization energy at 298.15 K (kcal/mol): -1617.759617594
Atomization enthalpy at 298.15 K (kcal/mol): -1626.649537597
Atomization free energy at 298.15 K (kcal/mol): -1499.553237228