Molecule SMILES: OC1CC2CC12CC#N
Rotational constants A, B, C (GHz): 2.79611, 1.30312, 1.0563
Dipole moment mu (Debye): 3.762
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 1161.2257
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -401.934017
Internal energy at 298.15 K (Hartree): -401.925442
Enthalpy at 298.15 K (Hartree): -401.924497
Free energy at 298.15 K (Hartree): -401.967726
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1791.987491444
Atomization energy at 298.15 K (kcal/mol): -1802.604943724
Atomization enthalpy at 298.15 K (kcal/mol): -1812.680228228
Atomization free energy at 298.15 K (kcal/mol): -1670.2626681151