Molecule SMILES: CCCN=C1CC(C)O1
Rotational constants A, B, C (GHz): 5.18525, 0.65144, 0.61319
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1931.4797
Zero-point vibrational energy (Hartree): 0.192795
Internal energy at 0 K (Hartree): -404.36077
Internal energy at 298.15 K (Hartree): -404.350566
Enthalpy at 298.15 K (Hartree): -404.349622
Free energy at 298.15 K (Hartree): -404.397441
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -2059.093599893
Atomization energy at 298.15 K (kcal/mol): -2072.2430509881
Atomization enthalpy at 298.15 K (kcal/mol): -2084.690947021
Atomization free energy at 298.15 K (kcal/mol): -1912.4855346781