Molecule SMILES: CCC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.26693, 1.14434, 0.90561
Dipole moment mu (Debye): 2.278
Isotropic polarizability alpha (Bohr^3): 85.09
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1305.544
Zero-point vibrational energy (Hartree): 0.149734
Internal energy at 0 K (Hartree): -398.150785
Internal energy at 298.15 K (Hartree): -398.142443
Enthalpy at 298.15 K (Hartree): -398.141498
Free energy at 298.15 K (Hartree): -398.184135
Heat capacity at 298.15 K (cal/mol K): 31.449
Atomization energy at 0 K (kcal/mol): -1767.136252517
Atomization energy at 298.15 K (kcal/mol): -1777.8992868851
Atomization enthalpy at 298.15 K (kcal/mol): -1787.974571389
Atomization free energy at 298.15 K (kcal/mol): -1644.8259632911