Molecule SMILES: CC1CC(C2CO2)C1C
Rotational constants A, B, C (GHz): 2.98649, 1.11208, 1.00091
Dipole moment mu (Debye): 1.6566
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1325.1774
Zero-point vibrational energy (Hartree): 0.205194
Internal energy at 0 K (Hartree): -388.264042
Internal energy at 298.15 K (Hartree): -388.254543
Enthalpy at 298.15 K (Hartree): -388.253599
Free energy at 298.15 K (Hartree): -388.298302
Heat capacity at 298.15 K (cal/mol K): 36.147
Atomization energy at 0 K (kcal/mol): -2147.0000806851
Atomization energy at 298.15 K (kcal/mol): -2161.4811058781
Atomization enthalpy at 298.15 K (kcal/mol): -2174.521997916
Atomization free energy at 298.15 K (kcal/mol): -1992.5017173041