Molecule SMILES: CC(=NO)C1CCOC1
Rotational constants A, B, C (GHz): 3.55327, 0.95472, 0.81478
Dipole moment mu (Debye): 1.2622
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1424.3605
Zero-point vibrational energy (Hartree): 0.17024
Internal energy at 0 K (Hartree): -440.251682
Internal energy at 298.15 K (Hartree): -440.241988
Enthalpy at 298.15 K (Hartree): -440.241043
Free energy at 298.15 K (Hartree): -440.287958
Heat capacity at 298.15 K (cal/mol K): 34.309
Atomization energy at 0 K (kcal/mol): -1854.3066652521
Atomization energy at 298.15 K (kcal/mol): -1865.99841294
Atomization enthalpy at 298.15 K (kcal/mol): -1877.259689454
Atomization free energy at 298.15 K (kcal/mol): -1720.565672082