Molecule SMILES: CC1CC1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.63653, 1.08237, 1.02851
Dipole moment mu (Debye): 1.8506
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1246.2706
Zero-point vibrational energy (Hartree): 0.161502
Internal energy at 0 K (Hartree): -382.084294
Internal energy at 298.15 K (Hartree): -382.076068
Enthalpy at 298.15 K (Hartree): -382.075124
Free energy at 298.15 K (Hartree): -382.117599
Heat capacity at 298.15 K (cal/mol K): 31.424
Atomization energy at 0 K (kcal/mol): -1874.016722942
Atomization energy at 298.15 K (kcal/mol): -1885.7417286071
Atomization enthalpy at 298.15 K (kcal/mol): -1896.410636625
Atomization free energy at 298.15 K (kcal/mol): -1745.3008218441