Molecule SMILES: C1CN=C(OC1)C=O
Rotational constants A, B, C (GHz): 4.69044, 1.55732, 1.21873
Dipole moment mu (Debye): 4.0317
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 953.5675
Zero-point vibrational energy (Hartree): 0.119974
Internal energy at 0 K (Hartree): -399.821695
Internal energy at 298.15 K (Hartree): -399.81461
Enthalpy at 298.15 K (Hartree): -399.813666
Free energy at 298.15 K (Hartree): -399.853332
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1489.019243645
Atomization energy at 298.15 K (kcal/mol): -1497.904771085
Atomization enthalpy at 298.15 K (kcal/mol): -1506.202322592
Atomization free energy at 298.15 K (kcal/mol): -1388.2362781731