Molecule SMILES: CCC12CC1C(C2)OC
Rotational constants A, B, C (GHz): 3.43678, 0.93433, 0.83938
Dipole moment mu (Debye): 0.8177
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1508.2054
Zero-point vibrational energy (Hartree): 0.20445
Internal energy at 0 K (Hartree): -388.258407
Internal energy at 298.15 K (Hartree): -388.248616
Enthalpy at 298.15 K (Hartree): -388.247671
Free energy at 298.15 K (Hartree): -388.293315
Heat capacity at 298.15 K (cal/mol K): 36.62
Atomization energy at 0 K (kcal/mol): -2143.46406747
Atomization energy at 298.15 K (kcal/mol): -2157.7618600351
Atomization enthalpy at 298.15 K (kcal/mol): -2170.802124564
Atomization free energy at 298.15 K (kcal/mol): -1989.3723299211