Molecule SMILES: NC(=O)CC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.49944, 0.89037, 0.77774
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1384.9974
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -475.087815
Internal energy at 298.15 K (Hartree): -475.079208
Enthalpy at 298.15 K (Hartree): -475.078264
Free energy at 298.15 K (Hartree): -475.122298
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1615.488035014
Atomization energy at 298.15 K (kcal/mol): -1624.3070465001
Atomization enthalpy at 298.15 K (kcal/mol): -1633.196966503
Atomization free energy at 298.15 K (kcal/mol): -1507.107818079