Molecule SMILES: CC1(CC=O)COCO1
Rotational constants A, B, C (GHz): 3.1081, 1.06967, 1.00595
Dipole moment mu (Debye): 2.7613
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1252.1628
Zero-point vibrational energy (Hartree): 0.157405
Internal energy at 0 K (Hartree): -460.173395
Internal energy at 298.15 K (Hartree): -460.164141
Enthalpy at 298.15 K (Hartree): -460.163197
Free energy at 298.15 K (Hartree): -460.208479
Heat capacity at 298.15 K (cal/mol K): 32.996
Atomization energy at 0 K (kcal/mol): -1817.4518066641
Atomization energy at 298.15 K (kcal/mol): -1828.531105568
Atomization enthalpy at 298.15 K (kcal/mol): -1839.2000135861
Atomization free energy at 298.15 K (kcal/mol): -1689.700386899