Molecule SMILES: CC(O)CCC1CN1C
Rotational constants A, B, C (GHz): 3.32924, 0.7144, 0.68276
Dipole moment mu (Debye): 0.8563
Isotropic polarizability alpha (Bohr^3): 86.54
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1793.1824
Zero-point vibrational energy (Hartree): 0.215241
Internal energy at 0 K (Hartree): -405.518626
Internal energy at 298.15 K (Hartree): -405.50774
Enthalpy at 298.15 K (Hartree): -405.506795
Free energy at 298.15 K (Hartree): -405.555363
Heat capacity at 298.15 K (cal/mol K): 39.865
Atomization energy at 0 K (kcal/mol): -2157.8070406831
Atomization energy at 298.15 K (kcal/mol): -2172.3056361281
Atomization enthalpy at 298.15 K (kcal/mol): -2185.938896662
Atomization free energy at 298.15 K (kcal/mol): -1997.86942929