Molecule SMILES: NC(C#C)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.18981, 1.26819, 1.00216
Dipole moment mu (Debye): 1.9179
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1157.5684
Zero-point vibrational energy (Hartree): 0.112878
Internal energy at 0 K (Hartree): -416.788354
Internal energy at 298.15 K (Hartree): -416.779978
Enthalpy at 298.15 K (Hartree): -416.779034
Free energy at 298.15 K (Hartree): -416.822338
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1552.321096547
Atomization energy at 298.15 K (kcal/mol): -1560.3971373771
Atomization enthalpy at 298.15 K (kcal/mol): -1568.694061375
Atomization free energy at 298.15 K (kcal/mol): -1450.517173932