Molecule SMILES: COCCC(=O)N1CC1
Rotational constants A, B, C (GHz): 5.02109, 0.66596, 0.60742
Dipole moment mu (Debye): 2.0806
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1849.4021
Zero-point vibrational energy (Hartree): 0.168784
Internal energy at 0 K (Hartree): -440.271096
Internal energy at 298.15 K (Hartree): -440.260888
Enthalpy at 298.15 K (Hartree): -440.259944
Free energy at 298.15 K (Hartree): -440.308114
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -1866.4891249781
Atomization energy at 298.15 K (kcal/mol): -1877.8583330401
Atomization enthalpy at 298.15 K (kcal/mol): -1889.1202370631
Atomization free energy at 298.15 K (kcal/mol): -1733.213743486