Molecule SMILES: CCC(=O)C(C)C1CO1
Rotational constants A, B, C (GHz): 2.91216, 0.91392, 0.82518
Dipole moment mu (Debye): 2.4102
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1509.1416
Zero-point vibrational energy (Hartree): 0.179481
Internal energy at 0 K (Hartree): -424.229703
Internal energy at 298.15 K (Hartree): -424.219241
Enthalpy at 298.15 K (Hartree): -424.218297
Free energy at 298.15 K (Hartree): -424.266658
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -1989.118816285
Atomization energy at 298.15 K (kcal/mol): -2001.217817314
Atomization enthalpy at 298.15 K (kcal/mol): -2013.072717342
Atomization free energy at 298.15 K (kcal/mol): -1849.426527759