Molecule SMILES: CCN=C1CC(CC)O1
Rotational constants A, B, C (GHz): 3.41762, 0.79513, 0.70586
Dipole moment mu (Debye): 2.3481
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1724.6901
Zero-point vibrational energy (Hartree): 0.192941
Internal energy at 0 K (Hartree): -404.361023
Internal energy at 298.15 K (Hartree): -404.350864
Enthalpy at 298.15 K (Hartree): -404.34992
Free energy at 298.15 K (Hartree): -404.397427
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -2059.25235967
Atomization energy at 298.15 K (kcal/mol): -2072.4300486701
Atomization enthalpy at 298.15 K (kcal/mol): -2084.877944703
Atomization free energy at 298.15 K (kcal/mol): -1912.476749552