Molecule SMILES: C1CN=COCOC=N1
Rotational constants A, B, C (GHz): 2.14374, 2.12568, 1.21068
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1008.5856
Zero-point vibrational energy (Hartree): 0.137668
Internal energy at 0 K (Hartree): -455.128326
Internal energy at 298.15 K (Hartree): -455.120674
Enthalpy at 298.15 K (Hartree): -455.11973
Free energy at 298.15 K (Hartree): -455.160474
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1628.6381136181
Atomization energy at 298.15 K (kcal/mol): -1638.9449489431
Atomization enthalpy at 298.15 K (kcal/mol): -1648.427864951
Atomization free energy at 298.15 K (kcal/mol): -1512.0550990351