Molecule SMILES: C1OC2C=CC3CC12C3
Rotational constants A, B, C (GHz): 2.93929, 1.9109, 1.46107
Dipole moment mu (Debye): 2
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 936.3853
Zero-point vibrational energy (Hartree): 0.162371
Internal energy at 0 K (Hartree): -385.842993
Internal energy at 298.15 K (Hartree): -385.836475
Enthalpy at 298.15 K (Hartree): -385.83553
Free energy at 298.15 K (Hartree): -385.873403
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1883.473283572
Atomization energy at 298.15 K (kcal/mol): -1896.270702118
Atomization enthalpy at 298.15 K (kcal/mol): -1906.938982627
Atomization free energy at 298.15 K (kcal/mol): -1753.300934085