Molecule SMILES: CCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.25292, 1.85454, 1.35206
Dipole moment mu (Debye): 2.6991
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 925.6745
Zero-point vibrational energy (Hartree): 0.129115
Internal energy at 0 K (Hartree): -383.714688
Internal energy at 298.15 K (Hartree): -383.707048
Enthalpy at 298.15 K (Hartree): -383.706104
Free energy at 298.15 K (Hartree): -383.746933
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1570.4755594261
Atomization energy at 298.15 K (kcal/mol): -1579.901999624
Atomization enthalpy at 298.15 K (kcal/mol): -1588.792547136
Atomization free energy at 298.15 K (kcal/mol): -1463.6967454591