Molecule SMILES: O=C1CCOC1CC#C
Rotational constants A, B, C (GHz): 3.10424, 1.13548, 0.89126
Dipole moment mu (Debye): 1.9292
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1279.1675
Zero-point vibrational energy (Hartree): 0.134326
Internal energy at 0 K (Hartree): -421.812375
Internal energy at 298.15 K (Hartree): -421.803653
Enthalpy at 298.15 K (Hartree): -421.802709
Free energy at 298.15 K (Hartree): -421.846552
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1727.926980161
Atomization energy at 298.15 K (kcal/mol): -1737.5636358741
Atomization enthalpy at 298.15 K (kcal/mol): -1747.046551882
Atomization free energy at 298.15 K (kcal/mol): -1613.233395177