Molecule SMILES: CN=C1C=C(C)NC=N1
Rotational constants A, B, C (GHz): 3.8421, 1.123, 0.87845
Dipole moment mu (Debye): 5.7456
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1326.8231
Zero-point vibrational energy (Hartree): 0.148457
Internal energy at 0 K (Hartree): -398.172534
Internal energy at 298.15 K (Hartree): -398.163594
Enthalpy at 298.15 K (Hartree): -398.16265
Free energy at 298.15 K (Hartree): -398.206496
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1780.783945758
Atomization energy at 298.15 K (kcal/mol): -1791.171729744
Atomization enthalpy at 298.15 K (kcal/mol): -1801.247641757
Atomization free energy at 298.15 K (kcal/mol): -1658.8576920401