Molecule SMILES: C1OC2C3CC12C=CC3
Rotational constants A, B, C (GHz): 2.94262, 1.76284, 1.58559
Dipole moment mu (Debye): 1.9645
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 935.6663
Zero-point vibrational energy (Hartree): 0.16132
Internal energy at 0 K (Hartree): -385.7798
Internal energy at 298.15 K (Hartree): -385.773111
Enthalpy at 298.15 K (Hartree): -385.772166
Free energy at 298.15 K (Hartree): -385.810346
Heat capacity at 298.15 K (cal/mol K): 28.685
Atomization energy at 0 K (kcal/mol): -1843.8191073351
Atomization energy at 298.15 K (kcal/mol): -1856.5092218421
Atomization enthalpy at 298.15 K (kcal/mol): -1867.177502351
Atomization free energy at 298.15 K (kcal/mol): -1713.7320990721