Molecule SMILES: O=CNC(=O)C1CCO1
Rotational constants A, B, C (GHz): 3.8201, 0.99628, 0.85981
Dipole moment mu (Debye): 5.3666
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1315.4691
Zero-point vibrational energy (Hartree): 0.123971
Internal energy at 0 K (Hartree): -475.048814
Internal energy at 298.15 K (Hartree): -475.040187
Enthalpy at 298.15 K (Hartree): -475.039243
Free energy at 298.15 K (Hartree): -475.08358
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1591.014556505
Atomization energy at 298.15 K (kcal/mol): -1599.821017811
Atomization enthalpy at 298.15 K (kcal/mol): -1608.710937814
Atomization free energy at 298.15 K (kcal/mol): -1482.811924617