Molecule SMILES: CCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.23031, 1.62833, 1.40642
Dipole moment mu (Debye): 1.0692
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 941.9112
Zero-point vibrational energy (Hartree): 0.153711
Internal energy at 0 K (Hartree): -384.920905
Internal energy at 298.15 K (Hartree): -384.913257
Enthalpy at 298.15 K (Hartree): -384.912313
Free energy at 298.15 K (Hartree): -384.952822
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1699.5359629651
Atomization energy at 298.15 K (kcal/mol): -1710.734488579
Atomization enthalpy at 298.15 K (kcal/mol): -1720.811028101
Atomization free energy at 298.15 K (kcal/mol): -1579.1803642741