Molecule SMILES: CC1OC2CC12C#C
Rotational constants A, B, C (GHz): 3.3955, 1.76941, 1.43067
Dipole moment mu (Debye): 0.9156
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 912.9913
Zero-point vibrational energy (Hartree): 0.128661
Internal energy at 0 K (Hartree): -346.5322
Internal energy at 298.15 K (Hartree): -346.524522
Enthalpy at 298.15 K (Hartree): -346.523578
Free energy at 298.15 K (Hartree): -346.563818
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1592.638549797
Atomization energy at 298.15 K (kcal/mol): -1602.041772162
Atomization enthalpy at 298.15 K (kcal/mol): -1610.932319674
Atomization free energy at 298.15 K (kcal/mol): -1485.722311359