Molecule SMILES: CC1CC(CC2CC2)O1
Rotational constants A, B, C (GHz): 4.44434, 0.74853, 0.72789
Dipole moment mu (Debye): 1.4378
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0915
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1693.306
Zero-point vibrational energy (Hartree): 0.205342
Internal energy at 0 K (Hartree): -388.270082
Internal energy at 298.15 K (Hartree): -388.260545
Enthalpy at 298.15 K (Hartree): -388.259601
Free energy at 298.15 K (Hartree): -388.305543
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -2150.7902350451
Atomization energy at 298.15 K (kcal/mol): -2165.2474148961
Atomization enthalpy at 298.15 K (kcal/mol): -2178.288306934
Atomization free energy at 298.15 K (kcal/mol): -1997.0455099731