Molecule SMILES: CC1OC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.12442, 1.66849, 1.38754
Dipole moment mu (Debye): 0.9382
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 928.5521
Zero-point vibrational energy (Hartree): 0.103994
Internal energy at 0 K (Hartree): -382.499459
Internal energy at 298.15 K (Hartree): -382.491421
Enthalpy at 298.15 K (Hartree): -382.490476
Free energy at 298.15 K (Hartree): -382.532314
Heat capacity at 298.15 K (cal/mol K): 28.624
Atomization energy at 0 K (kcal/mol): -1435.7600447791
Atomization energy at 298.15 K (kcal/mol): -1443.159630907
Atomization enthalpy at 298.15 K (kcal/mol): -1450.8635589
Atomization free energy at 298.15 K (kcal/mol): -1342.734973074