Molecule SMILES: CCC1C(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.17236, 1.14653, 1.02453
Dipole moment mu (Debye): 2.6385
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1332.0289
Zero-point vibrational energy (Hartree): 0.179086
Internal energy at 0 K (Hartree): -424.229467
Internal energy at 298.15 K (Hartree): -424.218751
Enthalpy at 298.15 K (Hartree): -424.217807
Free energy at 298.15 K (Hartree): -424.265295
Heat capacity at 298.15 K (cal/mol K): 38.173
Atomization energy at 0 K (kcal/mol): -1988.9707241611
Atomization energy at 298.15 K (kcal/mol): -2000.910337904
Atomization enthalpy at 298.15 K (kcal/mol): -2012.765237932
Atomization free energy at 298.15 K (kcal/mol): -1848.571232992