Molecule SMILES: OC1CC2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.11485, 1.65503, 1.58236
Dipole moment mu (Debye): 2.6616
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 964.7165
Zero-point vibrational energy (Hartree): 0.123533
Internal energy at 0 K (Hartree): -475.017731
Internal energy at 298.15 K (Hartree): -475.009349
Enthalpy at 298.15 K (Hartree): -475.008404
Free energy at 298.15 K (Hartree): -475.050657
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1571.5096942581
Atomization energy at 298.15 K (kcal/mol): -1580.469895269
Atomization enthalpy at 298.15 K (kcal/mol): -1589.359187763
Atomization free energy at 298.15 K (kcal/mol): -1462.15244581