Molecule SMILES: CC12CC3(C)OC1C23O
Rotational constants A, B, C (GHz): 2.5505, 1.5834, 1.36579
Dipole moment mu (Debye): 0.9192
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1053.7097
Zero-point vibrational energy (Hartree): 0.157059
Internal energy at 0 K (Hartree): -422.966523
Internal energy at 298.15 K (Hartree): -422.957746
Enthalpy at 298.15 K (Hartree): -422.956802
Free energy at 298.15 K (Hartree): -422.999229
Heat capacity at 298.15 K (cal/mol K): 34.033
Atomization energy at 0 K (kcal/mol): -1824.3136175791
Atomization energy at 298.15 K (kcal/mol): -1835.692865785
Atomization enthalpy at 298.15 K (kcal/mol): -1846.361773803
Atomization free energy at 298.15 K (kcal/mol): -1695.3260050841