Molecule SMILES: CCN=C1CN=CN1
Rotational constants A, B, C (GHz): 6.9433, 1.10807, 0.97288
Dipole moment mu (Debye): 3.0793
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1193.4503
Zero-point vibrational energy (Hartree): 0.142773
Internal energy at 0 K (Hartree): -360.067288
Internal energy at 298.15 K (Hartree): -360.059133
Enthalpy at 298.15 K (Hartree): -360.058189
Free energy at 298.15 K (Hartree): -360.100736
Heat capacity at 298.15 K (cal/mol K): 28.975
Atomization energy at 0 K (kcal/mol): -1618.589184492
Atomization energy at 298.15 K (kcal/mol): -1628.58038279
Atomization enthalpy at 298.15 K (kcal/mol): -1638.063926307
Atomization free energy at 298.15 K (kcal/mol): -1505.467509553