Molecule SMILES: O=CC1CN=COC1=O
Rotational constants A, B, C (GHz): 2.66972, 1.56499, 1.02544
Dipole moment mu (Debye): 1.9641
Isotropic polarizability alpha (Bohr^3): 62.6
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1068.8483
Zero-point vibrational energy (Hartree): 0.100576
Internal energy at 0 K (Hartree): -473.868973
Internal energy at 298.15 K (Hartree): -473.861226
Enthalpy at 298.15 K (Hartree): -473.860282
Free energy at 298.15 K (Hartree): -473.902223
Heat capacity at 298.15 K (cal/mol K): 27.366
Atomization energy at 0 K (kcal/mol): -1478.50533035
Atomization energy at 298.15 K (kcal/mol): -1486.086894088
Atomization enthalpy at 298.15 K (kcal/mol): -1493.790822081
Atomization free energy at 298.15 K (kcal/mol): -1382.72235659