Molecule SMILES: CC1CCC1OCC=O
Rotational constants A, B, C (GHz): 3.93058, 0.75538, 0.67792
Dipole moment mu (Debye): 2.8348
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1677.6787
Zero-point vibrational energy (Hartree): 0.179759
Internal energy at 0 K (Hartree): -424.215955
Internal energy at 298.15 K (Hartree): -424.205907
Enthalpy at 298.15 K (Hartree): -424.204963
Free energy at 298.15 K (Hartree): -424.252437
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -1980.4918225531
Atomization energy at 298.15 K (kcal/mol): -1992.8506123081
Atomization enthalpy at 298.15 K (kcal/mol): -2004.7055123361
Atomization free energy at 298.15 K (kcal/mol): -1840.50272227