Molecule SMILES: CCCN=COC(C)C
Rotational constants A, B, C (GHz): 4.02798, 0.5664, 0.54031
Dipole moment mu (Debye): 2.8624
Isotropic polarizability alpha (Bohr^3): 91.63
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 2213.9627
Zero-point vibrational energy (Hartree): 0.214248
Internal energy at 0 K (Hartree): -405.559042
Internal energy at 298.15 K (Hartree): -405.547516
Enthalpy at 298.15 K (Hartree): -405.546571
Free energy at 298.15 K (Hartree): -405.596756
Heat capacity at 298.15 K (cal/mol K): 40.677
Atomization energy at 0 K (kcal/mol): -2183.168444427
Atomization energy at 298.15 K (kcal/mol): -2197.265434112
Atomization enthalpy at 298.15 K (kcal/mol): -2210.898694646
Atomization free energy at 298.15 K (kcal/mol): -2023.843909327