Molecule SMILES: COCC#CC1OC1C
Rotational constants A, B, C (GHz): 4.11077, 0.61404, 0.55718
Dipole moment mu (Debye): 1.8158
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 2003.7048
Zero-point vibrational energy (Hartree): 0.155839
Internal energy at 0 K (Hartree): -422.961365
Internal energy at 298.15 K (Hartree): -422.950957
Enthalpy at 298.15 K (Hartree): -422.950013
Free energy at 298.15 K (Hartree): -422.998765
Heat capacity at 298.15 K (cal/mol K): 35.455
Atomization energy at 0 K (kcal/mol): -1821.0769261571
Atomization energy at 298.15 K (kcal/mol): -1831.4327071841
Atomization enthalpy at 298.15 K (kcal/mol): -1842.101615202
Atomization free energy at 298.15 K (kcal/mol): -1695.034840908