Molecule SMILES: O=C1OC2CC12CC#C
Rotational constants A, B, C (GHz): 3.04128, 1.2607, 1.02273
Dipole moment mu (Debye): 4.0808
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1145.3382
Zero-point vibrational energy (Hartree): 0.110751
Internal energy at 0 K (Hartree): -420.584004
Internal energy at 298.15 K (Hartree): -420.575865
Enthalpy at 298.15 K (Hartree): -420.574921
Free energy at 298.15 K (Hartree): -420.617464
Heat capacity at 298.15 K (cal/mol K): 30.069
Atomization energy at 0 K (kcal/mol): -1584.964742236
Atomization energy at 298.15 K (kcal/mol): -1593.190130208
Atomization enthalpy at 298.15 K (kcal/mol): -1601.487054206
Atomization free energy at 298.15 K (kcal/mol): -1483.192195071