Molecule SMILES: CCC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.5796, 1.14978, 0.92897
Dipole moment mu (Debye): 1.9511
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1354.6847
Zero-point vibrational energy (Hartree): 0.180616
Internal energy at 0 K (Hartree): -424.219459
Internal energy at 298.15 K (Hartree): -424.209534
Enthalpy at 298.15 K (Hartree): -424.20859
Free energy at 298.15 K (Hartree): -424.255399
Heat capacity at 298.15 K (cal/mol K): 34.975
Atomization energy at 0 K (kcal/mol): -1982.690614089
Atomization energy at 298.15 K (kcal/mol): -1995.1265874511
Atomization enthalpy at 298.15 K (kcal/mol): -2006.9814874791
Atomization free energy at 298.15 K (kcal/mol): -1842.361403928