Molecule SMILES: CCC1(C)C(O)C1C=O
Rotational constants A, B, C (GHz): 2.21429, 1.09903, 1.03372
Dipole moment mu (Debye): 2.9043
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1333.0508
Zero-point vibrational energy (Hartree): 0.179427
Internal energy at 0 K (Hartree): -424.225316
Internal energy at 298.15 K (Hartree): -424.21485
Enthalpy at 298.15 K (Hartree): -424.213906
Free energy at 298.15 K (Hartree): -424.260794
Heat capacity at 298.15 K (cal/mol K): 38.085
Atomization energy at 0 K (kcal/mol): -1986.3659343021
Atomization energy at 298.15 K (kcal/mol): -1998.4624252951
Atomization enthalpy at 298.15 K (kcal/mol): -2010.3173253231
Atomization free energy at 298.15 K (kcal/mol): -1845.746814983