Molecule SMILES: ON=C1CC2CCOC12
Rotational constants A, B, C (GHz): 3.41942, 1.20799, 1.0655
Dipole moment mu (Debye): 1.8423
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1162.6222
Zero-point vibrational energy (Hartree): 0.148511
Internal energy at 0 K (Hartree): -439.03504
Internal energy at 298.15 K (Hartree): -439.027182
Enthalpy at 298.15 K (Hartree): -439.026238
Free energy at 298.15 K (Hartree): -439.067875
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1718.704480388
Atomization energy at 298.15 K (kcal/mol): -1729.7712291121
Atomization enthalpy at 298.15 K (kcal/mol): -1739.847141125
Atomization free energy at 298.15 K (kcal/mol): -1596.175190521