Molecule SMILES: CC(O)C12CCC1(C)N2
Rotational constants A, B, C (GHz): 2.48199, 1.42764, 1.07008
Dipole moment mu (Debye): 1.2968
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1223.7376
Zero-point vibrational energy (Hartree): 0.193033
Internal energy at 0 K (Hartree): -404.314691
Internal energy at 298.15 K (Hartree): -404.304894
Enthalpy at 298.15 K (Hartree): -404.30395
Free energy at 298.15 K (Hartree): -404.348911
Heat capacity at 298.15 K (cal/mol K): 37.347
Atomization energy at 0 K (kcal/mol): -2030.178612682
Atomization energy at 298.15 K (kcal/mol): -2043.58345994
Atomization enthalpy at 298.15 K (kcal/mol): -2056.031355973
Atomization free energy at 298.15 K (kcal/mol): -1882.032522908