Molecule SMILES: C1C2CC3=C(OC=C3)C12
Rotational constants A, B, C (GHz): 3.83425, 1.57574, 1.22588
Dipole moment mu (Debye): 0.9112
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1001.5585
Zero-point vibrational energy (Hartree): 0.139457
Internal energy at 0 K (Hartree): -384.70769
Internal energy at 298.15 K (Hartree): -384.70126
Enthalpy at 298.15 K (Hartree): -384.700316
Free energy at 298.15 K (Hartree): -384.738304
Heat capacity at 298.15 K (cal/mol K): 26.701
Atomization energy at 0 K (kcal/mol): -1798.9120532591
Atomization energy at 298.15 K (kcal/mol): -1809.9875871091
Atomization enthalpy at 298.15 K (kcal/mol): -1819.470503117
Atomization free energy at 298.15 K (kcal/mol): -1682.2386773801