Molecule SMILES: CCC1OC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.05184, 1.49799, 0.91641
Dipole moment mu (Debye): 5.2504
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1293.6467
Zero-point vibrational energy (Hartree): 0.158564
Internal energy at 0 K (Hartree): -423.095599
Internal energy at 298.15 K (Hartree): -423.086514
Enthalpy at 298.15 K (Hartree): -423.085569
Free energy at 298.15 K (Hartree): -423.129616
Heat capacity at 298.15 K (cal/mol K): 33.263
Atomization energy at 0 K (kcal/mol): -1905.309969263
Atomization energy at 298.15 K (kcal/mol): -1916.495944697
Atomization enthalpy at 298.15 K (kcal/mol): -1927.164225206
Atomization free energy at 298.15 K (kcal/mol): -1777.145021067