Molecule SMILES: NC(=O)C1C2NC2C1O
Rotational constants A, B, C (GHz): 2.62418, 1.57753, 1.17953
Dipole moment mu (Debye): 3.0905
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1046.5899
Zero-point vibrational energy (Hartree): 0.137527
Internal energy at 0 K (Hartree): -455.128099
Internal energy at 298.15 K (Hartree): -455.120154
Enthalpy at 298.15 K (Hartree): -455.11921
Free energy at 298.15 K (Hartree): -455.160796
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1628.495669075
Atomization energy at 298.15 K (kcal/mol): -1638.618644263
Atomization enthalpy at 298.15 K (kcal/mol): -1648.101560271
Atomization free energy at 298.15 K (kcal/mol): -1512.257156933