Molecule SMILES: CC1CC1C1=NNN=C1
Rotational constants A, B, C (GHz): 3.69602, 1.08703, 1.035
Dipole moment mu (Debye): 0.6868
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1221.1385
Zero-point vibrational energy (Hartree): 0.150119
Internal energy at 0 K (Hartree): -398.126444
Internal energy at 298.15 K (Hartree): -398.118398
Enthalpy at 298.15 K (Hartree): -398.117454
Free energy at 298.15 K (Hartree): -398.159764
Heat capacity at 298.15 K (cal/mol K): 30.085
Atomization energy at 0 K (kcal/mol): -1751.862055948
Atomization energy at 298.15 K (kcal/mol): -1762.8108329801
Atomization enthalpy at 298.15 K (kcal/mol): -1772.886744993
Atomization free energy at 298.15 K (kcal/mol): -1629.5329414521