Molecule SMILES: CC12CC1C=CC(O)C2
Rotational constants A, B, C (GHz): 2.57568, 1.51421, 1.26432
Dipole moment mu (Debye): 1.0984
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1107.5512
Zero-point vibrational energy (Hartree): 0.183535
Internal energy at 0 K (Hartree): -387.096215
Internal energy at 298.15 K (Hartree): -387.087678
Enthalpy at 298.15 K (Hartree): -387.086734
Free energy at 298.15 K (Hartree): -387.128628
Heat capacity at 298.15 K (cal/mol K): 34.255
Atomization energy at 0 K (kcal/mol): -2042.029747656
Atomization energy at 298.15 K (kcal/mol): -2055.3373310191
Atomization enthalpy at 298.15 K (kcal/mol): -2067.192231047
Atomization free energy at 298.15 K (kcal/mol): -1899.7433369241