Molecule SMILES: COCC1N=COC1=O
Rotational constants A, B, C (GHz): 3.37784, 1.11311, 0.88846
Dipole moment mu (Debye): 2.3297
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1277.6538
Zero-point vibrational energy (Hartree): 0.123646
Internal energy at 0 K (Hartree): -475.050717
Internal energy at 298.15 K (Hartree): -475.042195
Enthalpy at 298.15 K (Hartree): -475.04125
Free energy at 298.15 K (Hartree): -475.085048
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1592.2087061321
Atomization energy at 298.15 K (kcal/mol): -1601.0810558831
Atomization enthalpy at 298.15 K (kcal/mol): -1609.970348377
Atomization free energy at 298.15 K (kcal/mol): -1483.733107829