Molecule SMILES: CN=C1NN=C(C)C=C1
Rotational constants A, B, C (GHz): 4.69342, 1.04622, 0.86475
Dipole moment mu (Debye): 1.9599
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1345.9748
Zero-point vibrational energy (Hartree): 0.148464
Internal energy at 0 K (Hartree): -398.147749
Internal energy at 298.15 K (Hartree): -398.139123
Enthalpy at 298.15 K (Hartree): -398.138179
Free energy at 298.15 K (Hartree): -398.180884
Heat capacity at 298.15 K (cal/mol K): 32.232
Atomization energy at 0 K (kcal/mol): -1765.231135193
Atomization energy at 298.15 K (kcal/mol): -1775.815957005
Atomization enthalpy at 298.15 K (kcal/mol): -1785.891869018
Atomization free energy at 298.15 K (kcal/mol): -1642.785931532