Molecule SMILES: OC1CC2(C1)NC2C#C
Rotational constants A, B, C (GHz): 3.63857, 0.96111, 0.84908
Dipole moment mu (Debye): 1.8603
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1363.3602
Zero-point vibrational energy (Hartree): 0.145866
Internal energy at 0 K (Hartree): -401.868317
Internal energy at 298.15 K (Hartree): -401.859431
Enthalpy at 298.15 K (Hartree): -401.858487
Free energy at 298.15 K (Hartree): -401.902205
Heat capacity at 298.15 K (cal/mol K): 33.928
Atomization energy at 0 K (kcal/mol): -1750.760150144
Atomization energy at 298.15 K (kcal/mol): -1761.182447125
Atomization enthalpy at 298.15 K (kcal/mol): -1771.258359138
Atomization free energy at 298.15 K (kcal/mol): -1629.1476509261