Molecule SMILES: C#CCC1CC2COC12
Rotational constants A, B, C (GHz): 4.03035, 1.0083, 0.93551
Dipole moment mu (Debye): 1.7779
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1294.9274
Zero-point vibrational energy (Hartree): 0.15883
Internal energy at 0 K (Hartree): -385.819896
Internal energy at 298.15 K (Hartree): -385.811492
Enthalpy at 298.15 K (Hartree): -385.810548
Free energy at 298.15 K (Hartree): -385.853545
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1868.9797081991
Atomization energy at 298.15 K (kcal/mol): -1880.5936447711
Atomization enthalpy at 298.15 K (kcal/mol): -1891.262552789
Atomization free energy at 298.15 K (kcal/mol): -1740.8398603631