Molecule SMILES: OC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 3.76771, 2.03608, 1.57063
Dipole moment mu (Debye): 3.2552
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 810.5929
Zero-point vibrational energy (Hartree): 0.119553
Internal energy at 0 K (Hartree): -362.6188
Internal energy at 298.15 K (Hartree): -362.612016
Enthalpy at 298.15 K (Hartree): -362.611071
Free energy at 298.15 K (Hartree): -362.649443
Heat capacity at 298.15 K (cal/mol K): 26.537
Atomization energy at 0 K (kcal/mol): -1498.376657853
Atomization energy at 298.15 K (kcal/mol): -1507.451693011
Atomization enthalpy at 298.15 K (kcal/mol): -1515.748617009
Atomization free energy at 298.15 K (kcal/mol): -1397.2259721071