Molecule SMILES: OC1C=C(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.73574, 1.07346, 0.86657
Dipole moment mu (Debye): 2.2601
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1263.9121
Zero-point vibrational energy (Hartree): 0.11059
Internal energy at 0 K (Hartree): -420.619564
Internal energy at 298.15 K (Hartree): -420.611156
Enthalpy at 298.15 K (Hartree): -420.610211
Free energy at 298.15 K (Hartree): -420.652785
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1607.2789622761
Atomization energy at 298.15 K (kcal/mol): -1615.3355503271
Atomization enthalpy at 298.15 K (kcal/mol): -1623.631846816
Atomization free energy at 298.15 K (kcal/mol): -1505.3564404601