Molecule SMILES: CC12CC1(CC#C)OC2
Rotational constants A, B, C (GHz): 2.76796, 1.31933, 1.06486
Dipole moment mu (Debye): 1.4635
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1184.217
Zero-point vibrational energy (Hartree): 0.156779
Internal energy at 0 K (Hartree): -385.819306
Internal energy at 298.15 K (Hartree): -385.810173
Enthalpy at 298.15 K (Hartree): -385.809229
Free energy at 298.15 K (Hartree): -385.853143
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1868.609477889
Atomization energy at 298.15 K (kcal/mol): -1879.7659604001
Atomization enthalpy at 298.15 K (kcal/mol): -1890.434868418
Atomization free energy at 298.15 K (kcal/mol): -1740.5876017451