Molecule SMILES: CCC1(C)OC1C=O
Rotational constants A, B, C (GHz): 2.98067, 1.64034, 1.25279
Dipole moment mu (Debye): 3.2694
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1025.8166
Zero-point vibrational energy (Hartree): 0.150583
Internal energy at 0 K (Hartree): -384.937319
Internal energy at 298.15 K (Hartree): -384.928272
Enthalpy at 298.15 K (Hartree): -384.927328
Free energy at 298.15 K (Hartree): -384.97107
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1709.8358956911
Atomization energy at 298.15 K (kcal/mol): -1720.156536214
Atomization enthalpy at 298.15 K (kcal/mol): -1730.233075736
Atomization free energy at 298.15 K (kcal/mol): -1590.631148506