Molecule SMILES: C1CC2C3OC3C=CC12
Rotational constants A, B, C (GHz): 2.73638, 1.90826, 1.40564
Dipole moment mu (Debye): 1.7059
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 965.7674
Zero-point vibrational energy (Hartree): 0.162191
Internal energy at 0 K (Hartree): -385.874076
Internal energy at 298.15 K (Hartree): -385.867141
Enthalpy at 298.15 K (Hartree): -385.866197
Free energy at 298.15 K (Hartree): -385.905207
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1902.9781458191
Atomization energy at 298.15 K (kcal/mol): -1915.5138931121
Atomization enthalpy at 298.15 K (kcal/mol): -1926.18280113
Atomization free energy at 298.15 K (kcal/mol): -1773.2582303211