Molecule SMILES: CC1=NC(CC#C)CO1
Rotational constants A, B, C (GHz): 3.55853, 0.97941, 0.80855
Dipole moment mu (Debye): 1.6087
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1411.658
Zero-point vibrational energy (Hartree): 0.146522
Internal energy at 0 K (Hartree): -401.941308
Internal energy at 298.15 K (Hartree): -401.932133
Enthalpy at 298.15 K (Hartree): -401.931189
Free energy at 298.15 K (Hartree): -401.976062
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1796.562659563
Atomization energy at 298.15 K (kcal/mol): -1806.8036064431
Atomization enthalpy at 298.15 K (kcal/mol): -1816.879518456
Atomization free energy at 298.15 K (kcal/mol): -1675.493583139