Molecule SMILES: CC1CN=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 2.98771, 1.40471, 0.99658
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1183.1832
Zero-point vibrational energy (Hartree): 0.149271
Internal energy at 0 K (Hartree): -435.303143
Internal energy at 298.15 K (Hartree): -435.294684
Enthalpy at 298.15 K (Hartree): -435.29374
Free energy at 298.15 K (Hartree): -435.335947
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1726.066415976
Atomization energy at 298.15 K (kcal/mol): -1736.7554042821
Atomization enthalpy at 298.15 K (kcal/mol): -1746.831316295
Atomization free energy at 298.15 K (kcal/mol): -1603.157483164