Molecule SMILES: OC12C3CC11C=CC2C31
Rotational constants A, B, C (GHz): 2.7122, 2.13221, 1.77857
Dipole moment mu (Debye): 1.3562
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 846.5585
Zero-point vibrational energy (Hartree): 0.136617
Internal energy at 0 K (Hartree): -384.580634
Internal energy at 298.15 K (Hartree): -384.57403
Enthalpy at 298.15 K (Hartree): -384.573086
Free energy at 298.15 K (Hartree): -384.611019
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1719.183269755
Atomization energy at 298.15 K (kcal/mol): -1730.149617039
Atomization enthalpy at 298.15 K (kcal/mol): -1739.632533047
Atomization free energy at 298.15 K (kcal/mol): -1602.366194315