Molecule SMILES: O=CCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.41925, 1.2416, 0.91797
Dipole moment mu (Debye): 3.2209
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1257.3629
Zero-point vibrational energy (Hartree): 0.132639
Internal energy at 0 K (Hartree): -421.770649
Internal energy at 298.15 K (Hartree): -421.761367
Enthalpy at 298.15 K (Hartree): -421.760423
Free energy at 298.15 K (Hartree): -421.805408
Heat capacity at 298.15 K (cal/mol K): 33.222
Atomization energy at 0 K (kcal/mol): -1701.7435396271
Atomization energy at 298.15 K (kcal/mol): -1711.0287903001
Atomization enthalpy at 298.15 K (kcal/mol): -1720.511706308
Atomization free energy at 298.15 K (kcal/mol): -1587.415164881