Molecule SMILES: CCC1(CC=O)CCO1
Rotational constants A, B, C (GHz): 2.28992, 1.26924, 0.97716
Dipole moment mu (Debye): 3.295
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1290.3691
Zero-point vibrational energy (Hartree): 0.180358
Internal energy at 0 K (Hartree): -424.223816
Internal energy at 298.15 K (Hartree): -424.213937
Enthalpy at 298.15 K (Hartree): -424.212993
Free energy at 298.15 K (Hartree): -424.259565
Heat capacity at 298.15 K (cal/mol K): 35.384
Atomization energy at 0 K (kcal/mol): -1985.4246708021
Atomization energy at 298.15 K (kcal/mol): -1997.8895095781
Atomization enthalpy at 298.15 K (kcal/mol): -2009.744409606
Atomization free energy at 298.15 K (kcal/mol): -1844.9756064221