Molecule SMILES: CC1CCC2=C1C=NN2
Rotational constants A, B, C (GHz): 2.9196, 1.5558, 1.06656
Dipole moment mu (Debye): 2.5883
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1131.4063
Zero-point vibrational energy (Hartree): 0.163291
Internal energy at 0 K (Hartree): -382.105167
Internal energy at 298.15 K (Hartree): -382.097518
Enthalpy at 298.15 K (Hartree): -382.096574
Free energy at 298.15 K (Hartree): -382.137254
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1887.1147182991
Atomization energy at 298.15 K (kcal/mol): -1899.2017966571
Atomization enthalpy at 298.15 K (kcal/mol): -1909.870704675
Atomization free energy at 298.15 K (kcal/mol): -1757.6345112391