Molecule SMILES: CCC1C(CC1=O)OC
Rotational constants A, B, C (GHz): 2.5747, 1.06254, 0.79719
Dipole moment mu (Debye): 2.7582
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1486.5197
Zero-point vibrational energy (Hartree): 0.179802
Internal energy at 0 K (Hartree): -424.230838
Internal energy at 298.15 K (Hartree): -424.220746
Enthalpy at 298.15 K (Hartree): -424.219802
Free energy at 298.15 K (Hartree): -424.266386
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -1989.8310390001
Atomization energy at 298.15 K (kcal/mol): -2002.1622183591
Atomization enthalpy at 298.15 K (kcal/mol): -2014.0171183871
Atomization free energy at 298.15 K (kcal/mol): -1849.2558453111