Molecule SMILES: CC1C2CC1(C)OCO2
Rotational constants A, B, C (GHz): 2.40323, 1.79138, 1.31135
Dipole moment mu (Debye): 1.6321
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1059.436
Zero-point vibrational energy (Hartree): 0.182882
Internal energy at 0 K (Hartree): -424.213148
Internal energy at 298.15 K (Hartree): -424.20482
Enthalpy at 298.15 K (Hartree): -424.203876
Free energy at 298.15 K (Hartree): -424.245257
Heat capacity at 298.15 K (cal/mol K): 33.476
Atomization energy at 0 K (kcal/mol): -1978.7304047901
Atomization energy at 298.15 K (kcal/mol): -1992.1685100251
Atomization enthalpy at 298.15 K (kcal/mol): -2004.023410053
Atomization free energy at 298.15 K (kcal/mol): -1835.9972076501