Molecule SMILES: CC1OC(C#C)C1(C)O
Rotational constants A, B, C (GHz): 2.32505, 1.33744, 1.13616
Dipole moment mu (Debye): 2.3658
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1183.1984
Zero-point vibrational energy (Hartree): 0.155335
Internal energy at 0 K (Hartree): -422.97807
Internal energy at 298.15 K (Hartree): -422.968206
Enthalpy at 298.15 K (Hartree): -422.967262
Free energy at 298.15 K (Hartree): -423.012382
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -1831.5594640021
Atomization energy at 298.15 K (kcal/mol): -1842.256609925
Atomization enthalpy at 298.15 K (kcal/mol): -1852.925517943
Atomization free energy at 298.15 K (kcal/mol): -1703.5796309611