Molecule SMILES: CC1CC=C(CCO)C1
Rotational constants A, B, C (GHz): 3.89752, 0.73651, 0.66118
Dipole moment mu (Debye): 1.3858
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1767.3383
Zero-point vibrational energy (Hartree): 0.205516
Internal energy at 0 K (Hartree): -388.308756
Internal energy at 298.15 K (Hartree): -388.298684
Enthalpy at 298.15 K (Hartree): -388.29774
Free energy at 298.15 K (Hartree): -388.344543
Heat capacity at 298.15 K (cal/mol K): 36.998
Atomization energy at 0 K (kcal/mol): -2175.0585181111
Atomization energy at 298.15 K (kcal/mol): -2189.1799806471
Atomization enthalpy at 298.15 K (kcal/mol): -2202.220872685
Atomization free energy at 298.15 K (kcal/mol): -2021.5183609731