Molecule SMILES: CC1OC2C3CC12CC3
Rotational constants A, B, C (GHz): 3.37469, 1.43138, 1.36576
Dipole moment mu (Debye): 1.7497
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1060.6058
Zero-point vibrational energy (Hartree): 0.18422
Internal energy at 0 K (Hartree): -386.990859
Internal energy at 298.15 K (Hartree): -386.983368
Enthalpy at 298.15 K (Hartree): -386.982423
Free energy at 298.15 K (Hartree): -387.022235
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1975.9179094521
Atomization energy at 298.15 K (kcal/mol): -1989.881867229
Atomization enthalpy at 298.15 K (kcal/mol): -2001.736139748
Atomization free energy at 298.15 K (kcal/mol): -1832.980771887