Molecule SMILES: CC1CC(=NO)C2NC12
Rotational constants A, B, C (GHz): 3.02646, 1.2358, 0.96104
Dipole moment mu (Debye): 1.7259
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1242.0737
Zero-point vibrational energy (Hartree): 0.160059
Internal energy at 0 K (Hartree): -419.158787
Internal energy at 298.15 K (Hartree): -419.150398
Enthalpy at 298.15 K (Hartree): -419.149454
Free energy at 298.15 K (Hartree): -419.191624
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1784.0858981161
Atomization energy at 298.15 K (kcal/mol): -1795.707992305
Atomization enthalpy at 298.15 K (kcal/mol): -1806.376900323
Atomization free energy at 298.15 K (kcal/mol): -1654.820299134