Molecule SMILES: O=CC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 3.28605, 1.26013, 1.03739
Dipole moment mu (Debye): 1.0398
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.1454
Electronic spatial extent r2 (Bohr^2): 1104.6824
Zero-point vibrational energy (Hartree): 0.100077
Internal energy at 0 K (Hartree): -473.84173
Internal energy at 298.15 K (Hartree): -473.833674
Enthalpy at 298.15 K (Hartree): -473.83273
Free energy at 298.15 K (Hartree): -473.875744
Heat capacity at 298.15 K (cal/mol K): 27.548
Atomization energy at 0 K (kcal/mol): -1461.4101026631
Atomization energy at 298.15 K (kcal/mol): -1468.79776612
Atomization enthalpy at 298.15 K (kcal/mol): -1476.5016941131
Atomization free energy at 298.15 K (kcal/mol): -1366.106545779