Molecule SMILES: CCC12CC1(O)C1CN21
Rotational constants A, B, C (GHz): 2.46879, 1.51197, 1.20261
Dipole moment mu (Debye): 1.4248
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1129.2544
Zero-point vibrational energy (Hartree): 0.170232
Internal energy at 0 K (Hartree): -403.084421
Internal energy at 298.15 K (Hartree): -403.075674
Enthalpy at 298.15 K (Hartree): -403.07473
Free energy at 298.15 K (Hartree): -403.117603
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1886.0247351661
Atomization energy at 298.15 K (kcal/mol): -1898.3113613861
Atomization enthalpy at 298.15 K (kcal/mol): -1909.573265409
Atomization free energy at 298.15 K (kcal/mol): -1750.598252822