Molecule SMILES: CN1C2C1(C)CC2(C)C
Rotational constants A, B, C (GHz): 2.58466, 1.33173, 1.08314
Dipole moment mu (Debye): 1.3301
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1280.0232
Zero-point vibrational energy (Hartree): 0.214998
Internal energy at 0 K (Hartree): -368.380226
Internal energy at 298.15 K (Hartree): -368.370083
Enthalpy at 298.15 K (Hartree): -368.369138
Free energy at 298.15 K (Hartree): -368.414104
Heat capacity at 298.15 K (cal/mol K): 39.494
Atomization energy at 0 K (kcal/mol): -2207.635647846
Atomization energy at 298.15 K (kcal/mol): -2222.6011099871
Atomization enthalpy at 298.15 K (kcal/mol): -2236.234370521
Atomization free energy at 298.15 K (kcal/mol): -2046.160011894