Molecule SMILES: CC1C2CC(C2)C1(C)O
Rotational constants A, B, C (GHz): 2.05654, 1.8367, 1.43408
Dipole moment mu (Debye): 1.2901
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1074.425
Zero-point vibrational energy (Hartree): 0.206397
Internal energy at 0 K (Hartree): -388.287053
Internal energy at 298.15 K (Hartree): -388.27832
Enthalpy at 298.15 K (Hartree): -388.277376
Free energy at 298.15 K (Hartree): -388.319356
Heat capacity at 298.15 K (cal/mol K): 35.991
Atomization energy at 0 K (kcal/mol): -2161.4396902841
Atomization energy at 298.15 K (kcal/mol): -2176.4013873711
Atomization enthalpy at 298.15 K (kcal/mol): -2189.442279409
Atomization free energy at 298.15 K (kcal/mol): -2005.7132917901