Molecule SMILES: CC12CC1OC(=O)CO2
Rotational constants A, B, C (GHz): 3.49287, 1.35936, 1.15335
Dipole moment mu (Debye): 3.8333
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1078.3534
Zero-point vibrational energy (Hartree): 0.13537
Internal energy at 0 K (Hartree): -458.973426
Internal energy at 298.15 K (Hartree): -458.965501
Enthalpy at 298.15 K (Hartree): -458.964557
Free energy at 298.15 K (Hartree): -459.005761
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1692.3120793571
Atomization energy at 298.15 K (kcal/mol): -1702.448232234
Atomization enthalpy at 298.15 K (kcal/mol): -1711.9311482421
Atomization free energy at 298.15 K (kcal/mol): -1576.206599123