Molecule SMILES: C#CC1OC1C1CCO1
Rotational constants A, B, C (GHz): 2.98098, 1.3432, 1.07248
Dipole moment mu (Debye): 1.887
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1139.8335
Zero-point vibrational energy (Hartree): 0.134202
Internal energy at 0 K (Hartree): -421.738777
Internal energy at 298.15 K (Hartree): -421.730234
Enthalpy at 298.15 K (Hartree): -421.72929
Free energy at 298.15 K (Hartree): -421.772736
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1681.7435727791
Atomization energy at 298.15 K (kcal/mol): -1691.492552603
Atomization enthalpy at 298.15 K (kcal/mol): -1700.975468611
Atomization free energy at 298.15 K (kcal/mol): -1566.913190833