Molecule SMILES: O=CC1CN1C(=O)C=O
Rotational constants A, B, C (GHz): 2.67615, 1.39206, 1.18931
Dipole moment mu (Debye): 3.2537
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1050.3634
Zero-point vibrational energy (Hartree): 0.098006
Internal energy at 0 K (Hartree): -473.821663
Internal energy at 298.15 K (Hartree): -473.813018
Enthalpy at 298.15 K (Hartree): -473.812074
Free energy at 298.15 K (Hartree): -473.855808
Heat capacity at 298.15 K (cal/mol K): 29.446
Atomization energy at 0 K (kcal/mol): -1448.8178795601
Atomization energy at 298.15 K (kcal/mol): -1455.8359402161
Atomization enthalpy at 298.15 K (kcal/mol): -1463.5398682091
Atomization free energy at 298.15 K (kcal/mol): -1353.5965263551