Molecule SMILES: CC1(C)C2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.50653, 1.52739, 1.26904
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1084.9848
Zero-point vibrational energy (Hartree): 0.157757
Internal energy at 0 K (Hartree): -419.175316
Internal energy at 298.15 K (Hartree): -419.166053
Enthalpy at 298.15 K (Hartree): -419.165109
Free energy at 298.15 K (Hartree): -419.208572
Heat capacity at 298.15 K (cal/mol K): 35.416
Atomization energy at 0 K (kcal/mol): -1794.4579943771
Atomization energy at 298.15 K (kcal/mol): -1805.5316457
Atomization enthalpy at 298.15 K (kcal/mol): -1816.200553718
Atomization free energy at 298.15 K (kcal/mol): -1665.455321666