Molecule SMILES: CC12CC3CC(O1)C23O
Rotational constants A, B, C (GHz): 2.3683, 1.85389, 1.62496
Dipole moment mu (Debye): 2.2217
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 956.7257
Zero-point vibrational energy (Hartree): 0.158651
Internal energy at 0 K (Hartree): -422.983732
Internal energy at 298.15 K (Hartree): -422.975742
Enthalpy at 298.15 K (Hartree): -422.974798
Free energy at 298.15 K (Hartree): -423.015581
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1835.11241996
Atomization energy at 298.15 K (kcal/mol): -1846.9855177491
Atomization enthalpy at 298.15 K (kcal/mol): -1857.6544257671
Atomization free energy at 298.15 K (kcal/mol): -1705.5870322521