Molecule SMILES: CCC1(CO)CC1O
Rotational constants A, B, C (GHz): 2.56033, 1.70219, 1.22394
Dipole moment mu (Debye): 1.6266
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1057.4447
Zero-point vibrational energy (Hartree): 0.175083
Internal energy at 0 K (Hartree): -386.117566
Internal energy at 298.15 K (Hartree): -386.107997
Enthalpy at 298.15 K (Hartree): -386.107053
Free energy at 298.15 K (Hartree): -386.151623
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1822.5998905001
Atomization energy at 298.15 K (kcal/mol): -1834.3700768131
Atomization enthalpy at 298.15 K (kcal/mol): -1845.632608345
Atomization free energy at 298.15 K (kcal/mol): -1690.216199297