Molecule SMILES: CC1CC1OCCC=O
Rotational constants A, B, C (GHz): 4.68434, 0.5911, 0.56706
Dipole moment mu (Debye): 2.7482
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1977.7951
Zero-point vibrational energy (Hartree): 0.179351
Internal energy at 0 K (Hartree): -424.212152
Internal energy at 298.15 K (Hartree): -424.201775
Enthalpy at 298.15 K (Hartree): -424.200831
Free energy at 298.15 K (Hartree): -424.249295
Heat capacity at 298.15 K (cal/mol K): 36.122
Atomization energy at 0 K (kcal/mol): -1978.1054058261
Atomization energy at 298.15 K (kcal/mol): -1990.25774512
Atomization enthalpy at 298.15 K (kcal/mol): -2002.112645148
Atomization free energy at 298.15 K (kcal/mol): -1838.531088992