Molecule SMILES: CC12CC=CC3C1OC23
Rotational constants A, B, C (GHz): 2.76583, 1.98859, 1.34107
Dipole moment mu (Debye): 1.9273
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 974.3546
Zero-point vibrational energy (Hartree): 0.160376
Internal energy at 0 K (Hartree): -385.839078
Internal energy at 298.15 K (Hartree): -385.831962
Enthalpy at 298.15 K (Hartree): -385.831018
Free energy at 298.15 K (Hartree): -385.87003
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1881.016585837
Atomization energy at 298.15 K (kcal/mol): -1893.4387540011
Atomization enthalpy at 298.15 K (kcal/mol): -1904.107662019
Atomization free energy at 298.15 K (kcal/mol): -1751.1843462281