Molecule SMILES: CC12OC3C1C2C3(C)C
Rotational constants A, B, C (GHz): 3.20616, 1.40771, 1.30791
Dipole moment mu (Debye): 1.5994
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1102.9519
Zero-point vibrational energy (Hartree): 0.180662
Internal energy at 0 K (Hartree): -387.039484
Internal energy at 298.15 K (Hartree): -387.030747
Enthalpy at 298.15 K (Hartree): -387.029803
Free energy at 298.15 K (Hartree): -387.071961
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2006.4305345771
Atomization energy at 298.15 K (kcal/mol): -2019.61261614
Atomization enthalpy at 298.15 K (kcal/mol): -2031.467516168
Atomization free energy at 298.15 K (kcal/mol): -1864.184284421