Molecule SMILES: C#CC1=NC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.57409, 1.07331, 0.93963
Dipole moment mu (Debye): 1.211
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1236.1096
Zero-point vibrational energy (Hartree): 0.123699
Internal energy at 0 K (Hartree): -400.713756
Internal energy at 298.15 K (Hartree): -400.705768
Enthalpy at 298.15 K (Hartree): -400.704824
Free energy at 298.15 K (Hartree): -400.74662
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1654.114351509
Atomization energy at 298.15 K (kcal/mol): -1663.323046084
Atomization enthalpy at 298.15 K (kcal/mol): -1672.212966087
Atomization free energy at 298.15 K (kcal/mol): -1545.230244847