Molecule SMILES: O=C1OC(C#C)C11CC1
Rotational constants A, B, C (GHz): 2.48982, 1.51294, 1.09631
Dipole moment mu (Debye): 4.2381
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1092.3063
Zero-point vibrational energy (Hartree): 0.111128
Internal energy at 0 K (Hartree): -420.599438
Internal energy at 298.15 K (Hartree): -420.591351
Enthalpy at 298.15 K (Hartree): -420.590407
Free energy at 298.15 K (Hartree): -420.632314
Heat capacity at 298.15 K (cal/mol K): 30.058
Atomization energy at 0 K (kcal/mol): -1594.6497161421
Atomization energy at 298.15 K (kcal/mol): -1602.907734582
Atomization enthalpy at 298.15 K (kcal/mol): -1611.20465858
Atomization free energy at 298.15 K (kcal/mol): -1492.510703721