Molecule SMILES: CC12CC1C(O)CC=C2
Rotational constants A, B, C (GHz): 2.60609, 1.48829, 1.10663
Dipole moment mu (Debye): 1.1303
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1166.535
Zero-point vibrational energy (Hartree): 0.183374
Internal energy at 0 K (Hartree): -387.095312
Internal energy at 298.15 K (Hartree): -387.086725
Enthalpy at 298.15 K (Hartree): -387.085781
Free energy at 298.15 K (Hartree): -387.127859
Heat capacity at 298.15 K (cal/mol K): 34.369
Atomization energy at 0 K (kcal/mol): -2041.463107029
Atomization energy at 298.15 K (kcal/mol): -2054.7393149421
Atomization enthalpy at 298.15 K (kcal/mol): -2066.59421497
Atomization free energy at 298.15 K (kcal/mol): -1899.2607825031