Molecule SMILES: OC1CC2CC2C1C#N
Rotational constants A, B, C (GHz): 2.7058, 1.51741, 1.23153
Dipole moment mu (Debye): 5.3688
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1053.7883
Zero-point vibrational energy (Hartree): 0.149288
Internal energy at 0 K (Hartree): -401.95962
Internal energy at 298.15 K (Hartree): -401.951632
Enthalpy at 298.15 K (Hartree): -401.950688
Free energy at 298.15 K (Hartree): -401.991965
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1808.053604371
Atomization energy at 298.15 K (kcal/mol): -1819.0394044341
Atomization enthalpy at 298.15 K (kcal/mol): -1829.115316447
Atomization free energy at 298.15 K (kcal/mol): -1685.472858766