Molecule SMILES: CC1C(OCC1=O)C#C
Rotational constants A, B, C (GHz): 2.41045, 1.33941, 1.21385
Dipole moment mu (Debye): 1.6515
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1120.1376
Zero-point vibrational energy (Hartree): 0.134005
Internal energy at 0 K (Hartree): -421.810735
Internal energy at 298.15 K (Hartree): -421.80192
Enthalpy at 298.15 K (Hartree): -421.800975
Free energy at 298.15 K (Hartree): -421.844546
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1726.8978654011
Atomization energy at 298.15 K (kcal/mol): -1736.476162777
Atomization enthalpy at 298.15 K (kcal/mol): -1745.958451276
Atomization free energy at 298.15 K (kcal/mol): -1611.974612123