Molecule SMILES: OCC1=NC(CN1)C#C
Rotational constants A, B, C (GHz): 3.1675, 1.06671, 0.84222
Dipole moment mu (Debye): 3.7485
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1339.1707
Zero-point vibrational energy (Hartree): 0.135847
Internal energy at 0 K (Hartree): -417.978392
Internal energy at 298.15 K (Hartree): -417.969497
Enthalpy at 298.15 K (Hartree): -417.968553
Free energy at 298.15 K (Hartree): -418.012435
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1671.229031975
Atomization energy at 298.15 K (kcal/mol): -1680.7565011221
Atomization enthalpy at 298.15 K (kcal/mol): -1690.23941713
Atomization free energy at 298.15 K (kcal/mol): -1556.091170619