Molecule SMILES: CC1=CC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.40791, 1.56832, 1.40007
Dipole moment mu (Debye): 1.8061
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 995.3033
Zero-point vibrational energy (Hartree): 0.161801
Internal energy at 0 K (Hartree): -385.876115
Internal energy at 298.15 K (Hartree): -385.86929
Enthalpy at 298.15 K (Hartree): -385.868346
Free energy at 298.15 K (Hartree): -385.907016
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1904.2576366701
Atomization energy at 298.15 K (kcal/mol): -1916.8624099531
Atomization enthalpy at 298.15 K (kcal/mol): -1927.531317971
Atomization free energy at 298.15 K (kcal/mol): -1774.3933941021