Molecule SMILES: CCC1C(O)CCC1O
Rotational constants A, B, C (GHz): 2.26876, 1.3228, 1.14314
Dipole moment mu (Debye): 2.9072
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1243.2135
Zero-point vibrational energy (Hartree): 0.206462
Internal energy at 0 K (Hartree): -425.445309
Internal energy at 298.15 K (Hartree): -425.435639
Enthalpy at 298.15 K (Hartree): -425.434695
Free energy at 298.15 K (Hartree): -425.479888
Heat capacity at 298.15 K (cal/mol K): 37.036
Atomization energy at 0 K (kcal/mol): -2124.0709018251
Atomization energy at 298.15 K (kcal/mol): -2138.44399547
Atomization enthalpy at 298.15 K (kcal/mol): -2151.484887508
Atomization free energy at 298.15 K (kcal/mol): -1969.516690143