Molecule SMILES: CC(O)C1C2CC(C)N12
Rotational constants A, B, C (GHz): 2.46638, 1.35809, 1.08855
Dipole moment mu (Debye): 1.4776
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1228.6569
Zero-point vibrational energy (Hartree): 0.193031
Internal energy at 0 K (Hartree): -404.298851
Internal energy at 298.15 K (Hartree): -404.289021
Enthalpy at 298.15 K (Hartree): -404.288076
Free energy at 298.15 K (Hartree): -404.333354
Heat capacity at 298.15 K (cal/mol K): 36.793
Atomization energy at 0 K (kcal/mol): -2020.2388701221
Atomization energy at 298.15 K (kcal/mol): -2033.623009583
Atomization enthalpy at 298.15 K (kcal/mol): -2046.070278107
Atomization free energy at 298.15 K (kcal/mol): -1872.270365395