Molecule SMILES: CN1CC2CC1C2C#N
Rotational constants A, B, C (GHz): 4.19376, 1.13351, 1.07803
Dipole moment mu (Debye): 4.2475
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1173.6532
Zero-point vibrational energy (Hartree): 0.1614
Internal energy at 0 K (Hartree): -382.055502
Internal energy at 298.15 K (Hartree): -382.047706
Enthalpy at 298.15 K (Hartree): -382.046762
Free energy at 298.15 K (Hartree): -382.087594
Heat capacity at 298.15 K (cal/mol K): 30.577
Atomization energy at 0 K (kcal/mol): -1855.949483814
Atomization energy at 298.15 K (kcal/mol): -1867.9443183491
Atomization enthalpy at 298.15 K (kcal/mol): -1878.613226367
Atomization free energy at 298.15 K (kcal/mol): -1726.4724142991