Molecule SMILES: CC1OC1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.19274, 1.33107, 0.96207
Dipole moment mu (Debye): 2.842
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1247.0568
Zero-point vibrational energy (Hartree): 0.131543
Internal energy at 0 K (Hartree): -421.773586
Internal energy at 298.15 K (Hartree): -421.763895
Enthalpy at 298.15 K (Hartree): -421.762951
Free energy at 298.15 K (Hartree): -421.809064
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1703.5865335601
Atomization energy at 298.15 K (kcal/mol): -1712.6151330521
Atomization enthalpy at 298.15 K (kcal/mol): -1722.09804906
Atomization free energy at 298.15 K (kcal/mol): -1589.709337785