Molecule SMILES: OCC1(CNC=N1)C#C
Rotational constants A, B, C (GHz): 2.28043, 1.53688, 1.19897
Dipole moment mu (Debye): 4.326
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1086.2332
Zero-point vibrational energy (Hartree): 0.136021
Internal energy at 0 K (Hartree): -417.972699
Internal energy at 298.15 K (Hartree): -417.96402
Enthalpy at 298.15 K (Hartree): -417.963076
Free energy at 298.15 K (Hartree): -418.006018
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1667.656623238
Atomization energy at 298.15 K (kcal/mol): -1677.319634329
Atomization enthalpy at 298.15 K (kcal/mol): -1686.802550337
Atomization free energy at 298.15 K (kcal/mol): -1552.064445366