Molecule SMILES: CCC(C)C1=NC=NN1
Rotational constants A, B, C (GHz): 3.73795, 1.00618, 0.84501
Dipole moment mu (Debye): 3.1337
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1401.8815
Zero-point vibrational energy (Hartree): 0.172735
Internal energy at 0 K (Hartree): -399.369489
Internal energy at 298.15 K (Hartree): -399.360397
Enthalpy at 298.15 K (Hartree): -399.359453
Free energy at 298.15 K (Hartree): -399.40442
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1904.032360939
Atomization energy at 298.15 K (kcal/mol): -1916.101869045
Atomization enthalpy at 298.15 K (kcal/mol): -1927.363773068
Atomization free energy at 298.15 K (kcal/mol): -1769.3432016701