Molecule SMILES: CCC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.52717, 1.60689, 1.3731
Dipole moment mu (Debye): 1.9584
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 976.0133
Zero-point vibrational energy (Hartree): 0.152145
Internal energy at 0 K (Hartree): -384.89694
Internal energy at 298.15 K (Hartree): -384.888632
Enthalpy at 298.15 K (Hartree): -384.887688
Free energy at 298.15 K (Hartree): -384.929604
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1684.49770978
Atomization energy at 298.15 K (kcal/mol): -1695.282079454
Atomization enthalpy at 298.15 K (kcal/mol): -1705.358618976
Atomization free energy at 298.15 K (kcal/mol): -1564.610860312