Molecule SMILES: CCC(C)N1C=NC=N1
Rotational constants A, B, C (GHz): 3.67997, 1.0346, 0.88686
Dipole moment mu (Debye): 3.5131
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1363.095
Zero-point vibrational energy (Hartree): 0.172678
Internal energy at 0 K (Hartree): -399.364856
Internal energy at 298.15 K (Hartree): -399.355916
Enthalpy at 298.15 K (Hartree): -399.354971
Free energy at 298.15 K (Hartree): -399.399314
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1901.125111742
Atomization energy at 298.15 K (kcal/mol): -1913.290001216
Atomization enthalpy at 298.15 K (kcal/mol): -1924.55127773
Atomization free energy at 298.15 K (kcal/mol): -1766.139140716