Molecule SMILES: COC1C=C(C)CC1O
Rotational constants A, B, C (GHz): 3.17318, 1.11593, 0.92315
Dipole moment mu (Debye): 1.695
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1347.8447
Zero-point vibrational energy (Hartree): 0.181486
Internal energy at 0 K (Hartree): -424.233394
Internal energy at 298.15 K (Hartree): -424.22377
Enthalpy at 298.15 K (Hartree): -424.222826
Free energy at 298.15 K (Hartree): -424.267929
Heat capacity at 298.15 K (cal/mol K): 35.73
Atomization energy at 0 K (kcal/mol): -1991.434952004
Atomization energy at 298.15 K (kcal/mol): -2004.059805575
Atomization enthalpy at 298.15 K (kcal/mol): -2015.914705603
Atomization free energy at 298.15 K (kcal/mol): -1850.2240916981