Molecule SMILES: CC1N=COC1=O
Rotational constants A, B, C (GHz): 3.64061, 3.60402, 1.96873
Dipole moment mu (Debye): 1.6932
Isotropic polarizability alpha (Bohr^3): 50.16
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 624.508
Zero-point vibrational energy (Hartree): 0.090797
Internal energy at 0 K (Hartree): -360.564423
Internal energy at 298.15 K (Hartree): -360.558401
Enthalpy at 298.15 K (Hartree): -360.557457
Free energy at 298.15 K (Hartree): -360.594365
Heat capacity at 298.15 K (cal/mol K): 21.509
Atomization energy at 0 K (kcal/mol): -1231.769419059
Atomization energy at 298.15 K (kcal/mol): -1238.655702825
Atomization enthalpy at 298.15 K (kcal/mol): -1245.174893826
Atomization free energy at 298.15 K (kcal/mol): -1152.420906009