Molecule SMILES: N=C1NC(C#C)C11CN1
Rotational constants A, B, C (GHz): 2.67873, 1.43326, 1.05345
Dipole moment mu (Debye): 2.0142
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1127.5366
Zero-point vibrational energy (Hartree): 0.123943
Internal energy at 0 K (Hartree): -396.852796
Internal energy at 298.15 K (Hartree): -396.8444
Enthalpy at 298.15 K (Hartree): -396.843456
Free energy at 298.15 K (Hartree): -396.885778
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1580.48809303
Atomization energy at 298.15 K (kcal/mol): -1589.440136424
Atomization enthalpy at 298.15 K (kcal/mol): -1598.330056427
Atomization free energy at 298.15 K (kcal/mol): -1471.317842264