Molecule SMILES: CC12CC1(CO2)OC=O
Rotational constants A, B, C (GHz): 3.43267, 1.04915, 0.94355
Dipole moment mu (Debye): 2.4611
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1264.3438
Zero-point vibrational energy (Hartree): 0.133365
Internal energy at 0 K (Hartree): -458.938729
Internal energy at 298.15 K (Hartree): -458.929975
Enthalpy at 298.15 K (Hartree): -458.929031
Free energy at 298.15 K (Hartree): -458.972682
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -1670.5393995841
Atomization energy at 298.15 K (kcal/mol): -1680.1553475001
Atomization enthalpy at 298.15 K (kcal/mol): -1689.6382635081
Atomization free energy at 298.15 K (kcal/mol): -1555.4492289121