Molecule SMILES: N=C1OC2C(NC12)C#C
Rotational constants A, B, C (GHz): 5.72287, 1.04158, 0.95883
Dipole moment mu (Debye): 3.1431
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1184.5167
Zero-point vibrational energy (Hartree): 0.112565
Internal energy at 0 K (Hartree): -416.728477
Internal energy at 298.15 K (Hartree): -416.720817
Enthalpy at 298.15 K (Hartree): -416.719873
Free energy at 298.15 K (Hartree): -416.760876
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1514.747740154
Atomization energy at 298.15 K (kcal/mol): -1523.273077428
Atomization enthalpy at 298.15 K (kcal/mol): -1531.570001426
Atomization free energy at 298.15 K (kcal/mol): -1411.949215774