Molecule SMILES: N=C1NC(=O)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.91238, 1.58128, 1.11588
Dipole moment mu (Debye): 0.9362
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1048.1769
Zero-point vibrational energy (Hartree): 0.113605
Internal energy at 0 K (Hartree): -453.98906
Internal energy at 298.15 K (Hartree): -453.9816
Enthalpy at 298.15 K (Hartree): -453.980656
Free energy at 298.15 K (Hartree): -454.021115
Heat capacity at 298.15 K (cal/mol K): 28.617
Atomization energy at 0 K (kcal/mol): -1541.590065138
Atomization energy at 298.15 K (kcal/mol): -1550.240276703
Atomization enthalpy at 298.15 K (kcal/mol): -1558.537200701
Atomization free energy at 298.15 K (kcal/mol): -1438.31965399