Molecule SMILES: CC1=C(OC(=N)N1)C#C
Rotational constants A, B, C (GHz): 2.8435, 1.35939, 0.92502
Dipole moment mu (Debye): 3.4957
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1203.072
Zero-point vibrational energy (Hartree): 0.111496
Internal energy at 0 K (Hartree): -416.811915
Internal energy at 298.15 K (Hartree): -416.803257
Enthalpy at 298.15 K (Hartree): -416.802313
Free energy at 298.15 K (Hartree): -416.845038
Heat capacity at 298.15 K (cal/mol K): 32.13
Atomization energy at 0 K (kcal/mol): -1567.105836096
Atomization energy at 298.15 K (kcal/mol): -1575.004919388
Atomization enthalpy at 298.15 K (kcal/mol): -1583.3018433861
Atomization free energy at 298.15 K (kcal/mol): -1464.761628232