Molecule SMILES: COC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.19142, 0.92203, 0.85349
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1369.7449
Zero-point vibrational energy (Hartree): 0.145905
Internal energy at 0 K (Hartree): -401.854463
Internal energy at 298.15 K (Hartree): -401.845567
Enthalpy at 298.15 K (Hartree): -401.844623
Free energy at 298.15 K (Hartree): -401.888147
Heat capacity at 298.15 K (cal/mol K): 33.252
Atomization energy at 0 K (kcal/mol): -1742.0666404581
Atomization energy at 298.15 K (kcal/mol): -1752.482662349
Atomization enthalpy at 298.15 K (kcal/mol): -1762.558574362
Atomization free energy at 298.15 K (kcal/mol): -1620.3261294041