Molecule SMILES: CC1CC1COCC#N
Rotational constants A, B, C (GHz): 5.33018, 0.60297, 0.57155
Dipole moment mu (Debye): 4.8079
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1929.1537
Zero-point vibrational energy (Hartree): 0.169215
Internal energy at 0 K (Hartree): -403.133856
Internal energy at 298.15 K (Hartree): -403.123794
Enthalpy at 298.15 K (Hartree): -403.12285
Free energy at 298.15 K (Hartree): -403.170393
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1917.045642581
Atomization energy at 298.15 K (kcal/mol): -1928.507094466
Atomization enthalpy at 298.15 K (kcal/mol): -1939.768998489
Atomization free energy at 298.15 K (kcal/mol): -1783.724452932