Molecule SMILES: CC(C=O)C1CC1CO
Rotational constants A, B, C (GHz): 1.96546, 1.44334, 0.92691
Dipole moment mu (Debye): 4.1315
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1310.2542
Zero-point vibrational energy (Hartree): 0.180787
Internal energy at 0 K (Hartree): -424.222695
Internal energy at 298.15 K (Hartree): -424.212792
Enthalpy at 298.15 K (Hartree): -424.211847
Free energy at 298.15 K (Hartree): -424.257793
Heat capacity at 298.15 K (cal/mol K): 36.281
Atomization energy at 0 K (kcal/mol): -1984.7212332131
Atomization energy at 298.15 K (kcal/mol): -1997.171011773
Atomization enthalpy at 298.15 K (kcal/mol): -2009.025284292
Atomization free energy at 298.15 K (kcal/mol): -1843.863660474