Molecule SMILES: C1CC1CCOCC=O
Rotational constants A, B, C (GHz): 8.38199, 0.46609, 0.4581
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 2350.0747
Zero-point vibrational energy (Hartree): 0.179533
Internal energy at 0 K (Hartree): -424.208476
Internal energy at 298.15 K (Hartree): -424.198072
Enthalpy at 298.15 K (Hartree): -424.197128
Free energy at 298.15 K (Hartree): -424.246062
Heat capacity at 298.15 K (cal/mol K): 35.582
Atomization energy at 0 K (kcal/mol): -1975.7986827421
Atomization energy at 298.15 K (kcal/mol): -1987.934079293
Atomization enthalpy at 298.15 K (kcal/mol): -1999.788979321
Atomization free energy at 298.15 K (kcal/mol): -1836.502352395