Molecule SMILES: OC12CC1(NC2)C#C
Rotational constants A, B, C (GHz): 3.30217, 1.83511, 1.50196
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 872.6828
Zero-point vibrational energy (Hartree): 0.117393
Internal energy at 0 K (Hartree): -362.572089
Internal energy at 298.15 K (Hartree): -362.564316
Enthalpy at 298.15 K (Hartree): -362.563372
Free energy at 298.15 K (Hartree): -362.603903
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1469.065084954
Atomization energy at 298.15 K (kcal/mol): -1477.5195137111
Atomization enthalpy at 298.15 K (kcal/mol): -1485.817065218
Atomization free energy at 298.15 K (kcal/mol): -1368.649212247