Molecule SMILES: CC1=C(N)N=COC1=N
Rotational constants A, B, C (GHz): 2.37252, 1.88089, 1.05663
Dipole moment mu (Debye): 2.8206
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 1079.1647
Zero-point vibrational energy (Hartree): 0.125404
Internal energy at 0 K (Hartree): -434.117716
Internal energy at 298.15 K (Hartree): -434.109342
Enthalpy at 298.15 K (Hartree): -434.108398
Free energy at 298.15 K (Hartree): -434.150916
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1610.051924547
Atomization energy at 298.15 K (kcal/mol): -1619.0171456301
Atomization enthalpy at 298.15 K (kcal/mol): -1627.9070656331
Atomization free energy at 298.15 K (kcal/mol): -1500.762447071