Molecule SMILES: CCC1(CO1)C(C)=O
Rotational constants A, B, C (GHz): 2.48618, 1.98239, 1.4051
Dipole moment mu (Debye): 1.6875
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 968.2949
Zero-point vibrational energy (Hartree): 0.150722
Internal energy at 0 K (Hartree): -384.946701
Internal energy at 298.15 K (Hartree): -384.937614
Enthalpy at 298.15 K (Hartree): -384.936669
Free energy at 298.15 K (Hartree): -384.980694
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1715.7231851291
Atomization energy at 298.15 K (kcal/mol): -1726.018725292
Atomization enthalpy at 298.15 K (kcal/mol): -1736.094637305
Atomization free energy at 298.15 K (kcal/mol): -1596.6702951221