Molecule SMILES: N=C1OC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.56076, 1.49592, 1.08738
Dipole moment mu (Debye): 1.4101
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1095.699
Zero-point vibrational energy (Hartree): 0.111814
Internal energy at 0 K (Hartree): -416.735411
Internal energy at 298.15 K (Hartree): -416.727318
Enthalpy at 298.15 K (Hartree): -416.726374
Free energy at 298.15 K (Hartree): -416.76826
Heat capacity at 298.15 K (cal/mol K): 30.238
Atomization energy at 0 K (kcal/mol): -1519.09888756
Atomization energy at 298.15 K (kcal/mol): -1527.352513437
Atomization enthalpy at 298.15 K (kcal/mol): -1535.649437435
Atomization free energy at 298.15 K (kcal/mol): -1416.58274223