Molecule SMILES: CC12CC1(C)OCO2
Rotational constants A, B, C (GHz): 2.62625, 2.54023, 1.68995
Dipole moment mu (Debye): 1.1552
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 846.5986
Zero-point vibrational energy (Hartree): 0.152794
Internal energy at 0 K (Hartree): -384.929433
Internal energy at 298.15 K (Hartree): -384.921599
Enthalpy at 298.15 K (Hartree): -384.920654
Free energy at 298.15 K (Hartree): -384.960952
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1704.8873597171
Atomization energy at 298.15 K (kcal/mol): -1715.9691686571
Atomization enthalpy at 298.15 K (kcal/mol): -1726.04508067
Atomization free energy at 298.15 K (kcal/mol): -1584.2820124441