Molecule SMILES: CCC12CC(C1C)C2O
Rotational constants A, B, C (GHz): 1.93779, 1.48817, 1.139
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1250.1209
Zero-point vibrational energy (Hartree): 0.204802
Internal energy at 0 K (Hartree): -388.24804
Internal energy at 298.15 K (Hartree): -388.238261
Enthalpy at 298.15 K (Hartree): -388.237317
Free energy at 298.15 K (Hartree): -388.282409
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -2136.9586816671
Atomization energy at 298.15 K (kcal/mol): -2151.2640043401
Atomization enthalpy at 298.15 K (kcal/mol): -2164.304896378
Atomization free energy at 298.15 K (kcal/mol): -1982.528716767