Molecule SMILES: CC1(C)C2CC1OCO2
Rotational constants A, B, C (GHz): 2.65703, 1.64236, 1.5161
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1012.1071
Zero-point vibrational energy (Hartree): 0.183162
Internal energy at 0 K (Hartree): -424.206428
Internal energy at 298.15 K (Hartree): -424.198108
Enthalpy at 298.15 K (Hartree): -424.197164
Free energy at 298.15 K (Hartree): -424.238675
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1974.5135443101
Atomization energy at 298.15 K (kcal/mol): -1987.9566696171
Atomization enthalpy at 298.15 K (kcal/mol): -1999.811569645
Atomization free energy at 298.15 K (kcal/mol): -1831.8669434121