Molecule SMILES: CC(=N)OC1CCC1=O
Rotational constants A, B, C (GHz): 3.2363, 1.09213, 0.88842
Dipole moment mu (Debye): 4.0455
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1329.6815
Zero-point vibrational energy (Hartree): 0.14531
Internal energy at 0 K (Hartree): -439.097903
Internal energy at 298.15 K (Hartree): -439.08858
Enthalpy at 298.15 K (Hartree): -439.087636
Free energy at 298.15 K (Hartree): -439.133313
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1758.151578655
Atomization energy at 298.15 K (kcal/mol): -1768.299026694
Atomization enthalpy at 298.15 K (kcal/mol): -1778.374938707
Atomization free energy at 298.15 K (kcal/mol): -1637.238124463