Molecule SMILES: CCC1C(O)CC1C=O
Rotational constants A, B, C (GHz): 2.06712, 1.2826, 0.98938
Dipole moment mu (Debye): 3.7733
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1305.4032
Zero-point vibrational energy (Hartree): 0.180624
Internal energy at 0 K (Hartree): -424.224413
Internal energy at 298.15 K (Hartree): -424.214475
Enthalpy at 298.15 K (Hartree): -424.213531
Free energy at 298.15 K (Hartree): -424.259821
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1985.7992936751
Atomization energy at 298.15 K (kcal/mol): -1998.22710942
Atomization enthalpy at 298.15 K (kcal/mol): -2010.082009448
Atomization free energy at 298.15 K (kcal/mol): -1845.136248726