Molecule SMILES: CC1(CO1)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.54836, 1.28807, 1.00044
Dipole moment mu (Debye): 0.6317
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1202.9011
Zero-point vibrational energy (Hartree): 0.132259
Internal energy at 0 K (Hartree): -458.968549
Internal energy at 298.15 K (Hartree): -458.959085
Enthalpy at 298.15 K (Hartree): -458.958141
Free energy at 298.15 K (Hartree): -459.003693
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1689.2517179641
Atomization energy at 298.15 K (kcal/mol): -1698.42213449
Atomization enthalpy at 298.15 K (kcal/mol): -1707.905050498
Atomization free energy at 298.15 K (kcal/mol): -1574.9089105111