Molecule SMILES: COC1CC1CC#N
Rotational constants A, B, C (GHz): 5.40519, 1.00304, 0.94614
Dipole moment mu (Debye): 4.67
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1237.7961
Zero-point vibrational energy (Hartree): 0.141126
Internal energy at 0 K (Hartree): -363.851314
Internal energy at 298.15 K (Hartree): -363.842709
Enthalpy at 298.15 K (Hartree): -363.841765
Free energy at 298.15 K (Hartree): -363.88521
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1643.9386655651
Atomization energy at 298.15 K (kcal/mol): -1653.648112322
Atomization enthalpy at 298.15 K (kcal/mol): -1663.131655839
Atomization free energy at 298.15 K (kcal/mol): -1531.458304824