Molecule SMILES: N=C1OC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.34156, 1.37888, 1.10388
Dipole moment mu (Debye): 3.5781
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1072.7983
Zero-point vibrational energy (Hartree): 0.113114
Internal energy at 0 K (Hartree): -416.752157
Internal energy at 298.15 K (Hartree): -416.744616
Enthalpy at 298.15 K (Hartree): -416.743672
Free energy at 298.15 K (Hartree): -416.784347
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1529.6071532741
Atomization energy at 298.15 K (kcal/mol): -1538.207164119
Atomization enthalpy at 298.15 K (kcal/mol): -1546.504088117
Atomization free energy at 298.15 K (kcal/mol): -1426.677479513