Molecule SMILES: O=C1NCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.37462, 1.61385, 1.41239
Dipole moment mu (Debye): 3.8485
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 992.1684
Zero-point vibrational energy (Hartree): 0.125311
Internal energy at 0 K (Hartree): -400.746046
Internal energy at 298.15 K (Hartree): -400.738275
Enthalpy at 298.15 K (Hartree): -400.737331
Free energy at 298.15 K (Hartree): -400.778355
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1674.376617119
Atomization energy at 298.15 K (kcal/mol): -1683.721481147
Atomization enthalpy at 298.15 K (kcal/mol): -1692.61140115
Atomization free energy at 298.15 K (kcal/mol): -1565.144242962