Molecule SMILES: CCC12CC1C(C)(O)C2
Rotational constants A, B, C (GHz): 3.26113, 1.04912, 0.97205
Dipole moment mu (Debye): 1.4251
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1366.4186
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -388.275232
Internal energy at 298.15 K (Hartree): -388.265446
Enthalpy at 298.15 K (Hartree): -388.264502
Free energy at 298.15 K (Hartree): -388.309332
Heat capacity at 298.15 K (cal/mol K): 38.125
Atomization energy at 0 K (kcal/mol): -2154.0219063951
Atomization energy at 298.15 K (kcal/mol): -2168.3228365051
Atomization enthalpy at 298.15 K (kcal/mol): -2181.363728543
Atomization free energy at 298.15 K (kcal/mol): -1999.4231415741