Molecule SMILES: CC1(CCC2CC2)CO1
Rotational constants A, B, C (GHz): 3.77601, 0.74614, 0.69362
Dipole moment mu (Debye): 1.7787
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3473
Electronic spatial extent r2 (Bohr^2): 1728.5449
Zero-point vibrational energy (Hartree): 0.204311
Internal energy at 0 K (Hartree): -388.264525
Internal energy at 298.15 K (Hartree): -388.254583
Enthalpy at 298.15 K (Hartree): -388.253639
Free energy at 298.15 K (Hartree): -388.300383
Heat capacity at 298.15 K (cal/mol K): 36.946
Atomization energy at 0 K (kcal/mol): -2147.3031675321
Atomization energy at 298.15 K (kcal/mol): -2161.5062062381
Atomization enthalpy at 298.15 K (kcal/mol): -2174.547098276
Atomization free energy at 298.15 K (kcal/mol): -1993.8075635331