Molecule SMILES: CC1OCC2CC=CC12
Rotational constants A, B, C (GHz): 2.73396, 1.63597, 1.21583
Dipole moment mu (Debye): 1.5027
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1086.2858
Zero-point vibrational energy (Hartree): 0.185306
Internal energy at 0 K (Hartree): -387.113141
Internal energy at 298.15 K (Hartree): -387.105335
Enthalpy at 298.15 K (Hartree): -387.104391
Free energy at 298.15 K (Hartree): -387.145634
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -2052.65096499
Atomization energy at 298.15 K (kcal/mol): -2066.4172574321
Atomization enthalpy at 298.15 K (kcal/mol): -2078.27215746
Atomization free energy at 298.15 K (kcal/mol): -1910.414754978