Molecule SMILES: CC1CC(O)CC2CN12
Rotational constants A, B, C (GHz): 2.46957, 1.44233, 1.02109
Dipole moment mu (Debye): 1.2028
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1225.3399
Zero-point vibrational energy (Hartree): 0.195481
Internal energy at 0 K (Hartree): -404.333203
Internal energy at 298.15 K (Hartree): -404.324479
Enthalpy at 298.15 K (Hartree): -404.323535
Free energy at 298.15 K (Hartree): -404.366093
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -2041.7950592901
Atomization energy at 298.15 K (kcal/mol): -2055.873223705
Atomization enthalpy at 298.15 K (kcal/mol): -2068.321119738
Atomization free energy at 298.15 K (kcal/mol): -1892.814382546