Molecule SMILES: CC12C3CC1(O)CC23O
Rotational constants A, B, C (GHz): 2.43759, 1.60633, 1.40055
Dipole moment mu (Debye): 2.0188
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1030.2589
Zero-point vibrational energy (Hartree): 0.157621
Internal energy at 0 K (Hartree): -422.975701
Internal energy at 298.15 K (Hartree): -422.96692
Enthalpy at 298.15 K (Hartree): -422.965975
Free energy at 298.15 K (Hartree): -423.008371
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1830.0728951811
Atomization energy at 298.15 K (kcal/mol): -1841.4496333511
Atomization enthalpy at 298.15 K (kcal/mol): -1852.1179138601
Atomization free energy at 298.15 K (kcal/mol): -1701.0626923621