Molecule SMILES: C1OC1C#CC1CCO1
Rotational constants A, B, C (GHz): 4.968, 0.65154, 0.6445
Dipole moment mu (Debye): 0.889
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1763.1291
Zero-point vibrational energy (Hartree): 0.134967
Internal energy at 0 K (Hartree): -421.74253
Internal energy at 298.15 K (Hartree): -421.733687
Enthalpy at 298.15 K (Hartree): -421.732742
Free energy at 298.15 K (Hartree): -421.778744
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1684.0986140561
Atomization energy at 298.15 K (kcal/mol): -1693.65934118
Atomization enthalpy at 298.15 K (kcal/mol): -1703.141629679
Atomization free energy at 298.15 K (kcal/mol): -1570.683264905