Molecule SMILES: CC1C2CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.38278, 1.67208, 1.2576
Dipole moment mu (Debye): 1.3848
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1117.4251
Zero-point vibrational energy (Hartree): 0.207468
Internal energy at 0 K (Hartree): -388.300207
Internal energy at 298.15 K (Hartree): -388.291564
Enthalpy at 298.15 K (Hartree): -388.29062
Free energy at 298.15 K (Hartree): -388.332598
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -2169.6939436701
Atomization energy at 298.15 K (kcal/mol): -2184.7121165671
Atomization enthalpy at 298.15 K (kcal/mol): -2197.753008605
Atomization free energy at 298.15 K (kcal/mol): -2014.0227659681