Molecule SMILES: OC1C2CCC2C11CN1
Rotational constants A, B, C (GHz): 2.35691, 1.72105, 1.27377
Dipole moment mu (Debye): 1.4361
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1060.3541
Zero-point vibrational energy (Hartree): 0.172174
Internal energy at 0 K (Hartree): -403.088673
Internal energy at 298.15 K (Hartree): -403.080604
Enthalpy at 298.15 K (Hartree): -403.07966
Free energy at 298.15 K (Hartree): -403.121248
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1888.692903434
Atomization energy at 298.15 K (kcal/mol): -1901.404980756
Atomization enthalpy at 298.15 K (kcal/mol): -1912.666884779
Atomization free energy at 298.15 K (kcal/mol): -1752.885523127