Molecule SMILES: OCC1C2NC2C1C#C
Rotational constants A, B, C (GHz): 2.16677, 1.67575, 1.13469
Dipole moment mu (Debye): 2.9374
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1103.3044
Zero-point vibrational energy (Hartree): 0.147267
Internal energy at 0 K (Hartree): -401.856976
Internal energy at 298.15 K (Hartree): -401.848434
Enthalpy at 298.15 K (Hartree): -401.847489
Free energy at 298.15 K (Hartree): -401.890022
Heat capacity at 298.15 K (cal/mol K): 32.877
Atomization energy at 0 K (kcal/mol): -1743.643570575
Atomization energy at 298.15 K (kcal/mol): -1754.281730652
Atomization enthalpy at 298.15 K (kcal/mol): -1764.357015156
Atomization free energy at 298.15 K (kcal/mol): -1621.502708779