Molecule SMILES: CC12CC3OC1C2(C)O3
Rotational constants A, B, C (GHz): 2.38206, 2.01652, 1.51435
Dipole moment mu (Debye): 1.9351
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 962.5224
Zero-point vibrational energy (Hartree): 0.159985
Internal energy at 0 K (Hartree): -423.0286
Internal energy at 298.15 K (Hartree): -423.020939
Enthalpy at 298.15 K (Hartree): -423.019995
Free energy at 298.15 K (Hartree): -423.060217
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1863.2674937721
Atomization energy at 298.15 K (kcal/mol): -1875.347042022
Atomization enthalpy at 298.15 K (kcal/mol): -1886.01595004
Atomization free energy at 298.15 K (kcal/mol): -1733.5965239761