Molecule SMILES: CCC1OC(=O)C=C1
Rotational constants A, B, C (GHz): 4.19215, 1.50673, 1.18374
Dipole moment mu (Debye): 4.6756
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1009.4833
Zero-point vibrational energy (Hartree): 0.130861
Internal energy at 0 K (Hartree): -383.797688
Internal energy at 298.15 K (Hartree): -383.790269
Enthalpy at 298.15 K (Hartree): -383.789325
Free energy at 298.15 K (Hartree): -383.829654
Heat capacity at 298.15 K (cal/mol K): 27.335
Atomization energy at 0 K (kcal/mol): -1622.5588064261
Atomization energy at 298.15 K (kcal/mol): -1632.123926113
Atomization enthalpy at 298.15 K (kcal/mol): -1641.0144736251
Atomization free energy at 298.15 K (kcal/mol): -1515.604917448