Molecule SMILES: CC12CCC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.10264, 1.5692, 1.41226
Dipole moment mu (Debye): 1.1948
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1121.5601
Zero-point vibrational energy (Hartree): 0.204393
Internal energy at 0 K (Hartree): -388.275544
Internal energy at 298.15 K (Hartree): -388.265945
Enthalpy at 298.15 K (Hartree): -388.265
Free energy at 298.15 K (Hartree): -388.309403
Heat capacity at 298.15 K (cal/mol K): 37.542
Atomization energy at 0 K (kcal/mol): -2154.2176892031
Atomization energy at 298.15 K (kcal/mol): -2168.6359634961
Atomization enthalpy at 298.15 K (kcal/mol): -2181.676228025
Atomization free energy at 298.15 K (kcal/mol): -1999.467694713