Molecule SMILES: CC1C2CCOC12C#C
Rotational constants A, B, C (GHz): 2.42297, 1.52337, 1.21606
Dipole moment mu (Debye): 1.8181
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1114.5874
Zero-point vibrational energy (Hartree): 0.158391
Internal energy at 0 K (Hartree): -385.846765
Internal energy at 298.15 K (Hartree): -385.838038
Enthalpy at 298.15 K (Hartree): -385.837093
Free energy at 298.15 K (Hartree): -385.879908
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1885.8402475201
Atomization energy at 298.15 K (kcal/mol): -1897.2514986851
Atomization enthalpy at 298.15 K (kcal/mol): -1907.919779194
Atomization free energy at 298.15 K (kcal/mol): -1757.3828801301