Molecule SMILES: CC12CC1(O)C=CCC2
Rotational constants A, B, C (GHz): 2.39496, 1.72971, 1.22354
Dipole moment mu (Debye): 1.2444
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1096.1651
Zero-point vibrational energy (Hartree): 0.182711
Internal energy at 0 K (Hartree): -387.096867
Internal energy at 298.15 K (Hartree): -387.088207
Enthalpy at 298.15 K (Hartree): -387.087263
Free energy at 298.15 K (Hartree): -387.129255
Heat capacity at 298.15 K (cal/mol K): 34.937
Atomization energy at 0 K (kcal/mol): -2042.438883524
Atomization energy at 298.15 K (kcal/mol): -2055.6692832801
Atomization enthalpy at 298.15 K (kcal/mol): -2067.524183308
Atomization free energy at 298.15 K (kcal/mol): -1900.136785067