Molecule SMILES: O=C1OC2(CC2)C1C#C
Rotational constants A, B, C (GHz): 2.0863, 1.7526, 1.06769
Dipole moment mu (Debye): 3.8582
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1101.5514
Zero-point vibrational energy (Hartree): 0.110594
Internal energy at 0 K (Hartree): -420.59588
Internal energy at 298.15 K (Hartree): -420.587792
Enthalpy at 298.15 K (Hartree): -420.586848
Free energy at 298.15 K (Hartree): -420.628746
Heat capacity at 298.15 K (cal/mol K): 30.362
Atomization energy at 0 K (kcal/mol): -1592.4170391201
Atomization energy at 298.15 K (kcal/mol): -1600.674430051
Atomization enthalpy at 298.15 K (kcal/mol): -1608.971354049
Atomization free energy at 298.15 K (kcal/mol): -1490.271751609