Molecule SMILES: N#CC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.98781, 1.07882, 1.07605
Dipole moment mu (Debye): 4.7406
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2799
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1157.6113
Zero-point vibrational energy (Hartree): 0.151013
Internal energy at 0 K (Hartree): -364.789308
Internal energy at 298.15 K (Hartree): -364.782533
Enthalpy at 298.15 K (Hartree): -364.781589
Free energy at 298.15 K (Hartree): -364.820421
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1837.857144326
Atomization energy at 298.15 K (kcal/mol): -1849.6047403151
Atomization enthalpy at 298.15 K (kcal/mol): -1859.680652328
Atomization free energy at 298.15 K (kcal/mol): -1714.759331305