Molecule SMILES: CC1CC1C(O)C1CN1
Rotational constants A, B, C (GHz): 3.52966, 0.94656, 0.84187
Dipole moment mu (Debye): 2.9017
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1456.3539
Zero-point vibrational energy (Hartree): 0.19393
Internal energy at 0 K (Hartree): -404.305282
Internal energy at 298.15 K (Hartree): -404.295467
Enthalpy at 298.15 K (Hartree): -404.294523
Free energy at 298.15 K (Hartree): -404.34026
Heat capacity at 298.15 K (cal/mol K): 36.582
Atomization energy at 0 K (kcal/mol): -2024.274380501
Atomization energy at 298.15 K (kcal/mol): -2037.667932597
Atomization enthalpy at 298.15 K (kcal/mol): -2050.11582863
Atomization free energy at 298.15 K (kcal/mol): -1876.6039425491