Molecule SMILES: CC1OC2CC12CC#C
Rotational constants A, B, C (GHz): 2.79517, 1.2477, 1.0188
Dipole moment mu (Debye): 1.3012
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1217.6109
Zero-point vibrational energy (Hartree): 0.156932
Internal energy at 0 K (Hartree): -385.816255
Internal energy at 298.15 K (Hartree): -385.807213
Enthalpy at 298.15 K (Hartree): -385.806269
Free energy at 298.15 K (Hartree): -385.850232
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1866.6949479301
Atomization energy at 298.15 K (kcal/mol): -1877.90853376
Atomization enthalpy at 298.15 K (kcal/mol): -1888.577441778
Atomization free energy at 298.15 K (kcal/mol): -1738.760923046