Molecule SMILES: CC12CC(C=C1)C1OC21
Rotational constants A, B, C (GHz): 2.60931, 1.95941, 1.67653
Dipole moment mu (Debye): 1.6697
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 915.3
Zero-point vibrational energy (Hartree): 0.16073
Internal energy at 0 K (Hartree): -385.865653
Internal energy at 298.15 K (Hartree): -385.858702
Enthalpy at 298.15 K (Hartree): -385.857758
Free energy at 298.15 K (Hartree): -385.896341
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1897.6926375121
Atomization energy at 298.15 K (kcal/mol): -1910.2183446611
Atomization enthalpy at 298.15 K (kcal/mol): -1920.887252679
Atomization free energy at 298.15 K (kcal/mol): -1767.6947355271