Molecule SMILES: CC(O)CC1CC2CN12
Rotational constants A, B, C (GHz): 3.52133, 0.9152, 0.86321
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1458.6411
Zero-point vibrational energy (Hartree): 0.193682
Internal energy at 0 K (Hartree): -404.301273
Internal energy at 298.15 K (Hartree): -404.291856
Enthalpy at 298.15 K (Hartree): -404.290911
Free energy at 298.15 K (Hartree): -404.335865
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -2021.75869692
Atomization energy at 298.15 K (kcal/mol): -2035.401997598
Atomization enthalpy at 298.15 K (kcal/mol): -2047.849266122
Atomization free energy at 298.15 K (kcal/mol): -1873.846040494