Molecule SMILES: N=C1COCC(N1)C#C
Rotational constants A, B, C (GHz): 2.46869, 1.45654, 1.14769
Dipole moment mu (Debye): 1.9295
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1109.2995
Zero-point vibrational energy (Hartree): 0.137253
Internal energy at 0 K (Hartree): -417.972532
Internal energy at 298.15 K (Hartree): -417.964321
Enthalpy at 298.15 K (Hartree): -417.963377
Free energy at 298.15 K (Hartree): -418.005571
Heat capacity at 298.15 K (cal/mol K): 31.254
Atomization energy at 0 K (kcal/mol): -1667.551829235
Atomization energy at 298.15 K (kcal/mol): -1677.508514538
Atomization enthalpy at 298.15 K (kcal/mol): -1686.991430546
Atomization free energy at 298.15 K (kcal/mol): -1551.783948843