Molecule SMILES: CC1CC1NC(=N)C=O
Rotational constants A, B, C (GHz): 3.89232, 0.83025, 0.72412
Dipole moment mu (Debye): 3.755
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1559.9358
Zero-point vibrational energy (Hartree): 0.157907
Internal energy at 0 K (Hartree): -419.203898
Internal energy at 298.15 K (Hartree): -419.194205
Enthalpy at 298.15 K (Hartree): -419.193261
Free energy at 298.15 K (Hartree): -419.239319
Heat capacity at 298.15 K (cal/mol K): 34.798
Atomization energy at 0 K (kcal/mol): -1812.393456615
Atomization energy at 298.15 K (kcal/mol): -1823.1972790681
Atomization enthalpy at 298.15 K (kcal/mol): -1833.8661870861
Atomization free energy at 298.15 K (kcal/mol): -1684.7493408891