Molecule SMILES: CC12CCC1(C)OCO2
Rotational constants A, B, C (GHz): 1.94372, 1.92273, 1.62027
Dipole moment mu (Debye): 1.2983
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1017.7783
Zero-point vibrational energy (Hartree): 0.181894
Internal energy at 0 K (Hartree): -424.234062
Internal energy at 298.15 K (Hartree): -424.225395
Enthalpy at 298.15 K (Hartree): -424.224451
Free energy at 298.15 K (Hartree): -424.266894
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1991.8541280161
Atomization energy at 298.15 K (kcal/mol): -2005.0795077001
Atomization enthalpy at 298.15 K (kcal/mol): -2016.934407728
Atomization free energy at 298.15 K (kcal/mol): -1849.5746198831