Molecule SMILES: N=C1OCCN1CC#C
Rotational constants A, B, C (GHz): 2.80348, 1.28721, 1.04379
Dipole moment mu (Debye): 3.2929
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1171.6287
Zero-point vibrational energy (Hartree): 0.13661
Internal energy at 0 K (Hartree): -417.988116
Internal energy at 298.15 K (Hartree): -417.979574
Enthalpy at 298.15 K (Hartree): -417.97863
Free energy at 298.15 K (Hartree): -418.021964
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1677.330929491
Atomization energy at 298.15 K (kcal/mol): -1687.079909315
Atomization enthalpy at 298.15 K (kcal/mol): -1696.562825323
Atomization free energy at 298.15 K (kcal/mol): -1562.07070388