Molecule SMILES: C1CN=COC(=O)C1=O
Rotational constants A, B, C (GHz): 2.44534, 1.77621, 1.15253
Dipole moment mu (Debye): 3.5437
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1009.1593
Zero-point vibrational energy (Hartree): 0.100782
Internal energy at 0 K (Hartree): -473.855975
Internal energy at 298.15 K (Hartree): -473.848235
Enthalpy at 298.15 K (Hartree): -473.847291
Free energy at 298.15 K (Hartree): -473.889065
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1470.3489683681
Atomization energy at 298.15 K (kcal/mol): -1477.9349246691
Atomization enthalpy at 298.15 K (kcal/mol): -1485.638852662
Atomization free energy at 298.15 K (kcal/mol): -1374.465593168