Molecule SMILES: CC1(CN=C(N)O1)C#C
Rotational constants A, B, C (GHz): 2.92195, 1.22378, 1.167
Dipole moment mu (Debye): 1.3811
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1144.6439
Zero-point vibrational energy (Hartree): 0.135009
Internal energy at 0 K (Hartree): -418.001447
Internal energy at 298.15 K (Hartree): -417.992477
Enthalpy at 298.15 K (Hartree): -417.991533
Free energy at 298.15 K (Hartree): -418.035521
Heat capacity at 298.15 K (cal/mol K): 33.832
Atomization energy at 0 K (kcal/mol): -1685.69625197
Atomization energy at 298.15 K (kcal/mol): -1695.176657942
Atomization enthalpy at 298.15 K (kcal/mol): -1704.65957395
Atomization free energy at 298.15 K (kcal/mol): -1570.577843393