Molecule SMILES: CC1(CC(=O)C=O)CO1
Rotational constants A, B, C (GHz): 2.4973, 1.4011, 1.07015
Dipole moment mu (Debye): 2.5288
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0886
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1149.5163
Zero-point vibrational energy (Hartree): 0.132255
Internal energy at 0 K (Hartree): -458.959862
Internal energy at 298.15 K (Hartree): -458.950502
Enthalpy at 298.15 K (Hartree): -458.949558
Free energy at 298.15 K (Hartree): -458.99465
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1683.8005472811
Atomization energy at 298.15 K (kcal/mol): -1693.036224743
Atomization enthalpy at 298.15 K (kcal/mol): -1702.5191407511
Atomization free energy at 298.15 K (kcal/mol): -1569.234346624