Molecule SMILES: CC12CC1OC2CC#C
Rotational constants A, B, C (GHz): 2.78412, 1.24783, 1.00723
Dipole moment mu (Debye): 1.5531
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1226.7202
Zero-point vibrational energy (Hartree): 0.157003
Internal energy at 0 K (Hartree): -385.817706
Internal energy at 298.15 K (Hartree): -385.80869
Enthalpy at 298.15 K (Hartree): -385.807745
Free energy at 298.15 K (Hartree): -385.851548
Heat capacity at 298.15 K (cal/mol K): 34.205
Atomization energy at 0 K (kcal/mol): -1867.605463489
Atomization energy at 298.15 K (kcal/mol): -1878.8353645531
Atomization enthalpy at 298.15 K (kcal/mol): -1889.503645062
Atomization free energy at 298.15 K (kcal/mol): -1739.58672489