Molecule SMILES: C#CC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 4.13361, 1.24906, 1.05784
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1121.7911
Zero-point vibrational energy (Hartree): 0.124841
Internal energy at 0 K (Hartree): -400.70886
Internal energy at 298.15 K (Hartree): -400.701256
Enthalpy at 298.15 K (Hartree): -400.700311
Free energy at 298.15 K (Hartree): -400.740935
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1651.0420674451
Atomization energy at 298.15 K (kcal/mol): -1660.4917254761
Atomization enthalpy at 298.15 K (kcal/mol): -1669.38101797
Atomization free energy at 298.15 K (kcal/mol): -1541.662856182