Molecule SMILES: CC1CC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.15551, 1.77204, 1.18242
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1106.6459
Zero-point vibrational energy (Hartree): 0.172678
Internal energy at 0 K (Hartree): -366.032911
Internal energy at 298.15 K (Hartree): -366.024595
Enthalpy at 298.15 K (Hartree): -366.023651
Free energy at 298.15 K (Hartree): -366.065793
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1990.3775993391
Atomization energy at 298.15 K (kcal/mol): -2002.9353094471
Atomization enthalpy at 298.15 K (kcal/mol): -2014.19721347
Atomization free energy at 298.15 K (kcal/mol): -1855.0188879671