Molecule SMILES: N=C1OCC1NCC#C
Rotational constants A, B, C (GHz): 3.24805, 0.99421, 0.89283
Dipole moment mu (Debye): 2.6008
Isotropic polarizability alpha (Bohr^3): 75.26
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1324.7439
Zero-point vibrational energy (Hartree): 0.135575
Internal energy at 0 K (Hartree): -417.948861
Internal energy at 298.15 K (Hartree): -417.939994
Enthalpy at 298.15 K (Hartree): -417.93905
Free energy at 298.15 K (Hartree): -417.983316
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1652.698063696
Atomization energy at 298.15 K (kcal/mol): -1662.243103095
Atomization enthalpy at 298.15 K (kcal/mol): -1671.726019103
Atomization free energy at 298.15 K (kcal/mol): -1537.818736048