Molecule SMILES: O=COCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.84327, 1.10422, 0.90271
Dipole moment mu (Debye): 5.4088
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1272.5616
Zero-point vibrational energy (Hartree): 0.122112
Internal energy at 0 K (Hartree): -475.018971
Internal energy at 298.15 K (Hartree): -475.009917
Enthalpy at 298.15 K (Hartree): -475.008972
Free energy at 298.15 K (Hartree): -475.054122
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1572.2878054181
Atomization energy at 298.15 K (kcal/mol): -1580.826320381
Atomization enthalpy at 298.15 K (kcal/mol): -1589.7156128751
Atomization free energy at 298.15 K (kcal/mol): -1464.3267644951