Molecule SMILES: CCC(C)C1=NNN=C1
Rotational constants A, B, C (GHz): 3.73362, 0.91679, 0.88131
Dipole moment mu (Debye): 0.5648
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1421.319
Zero-point vibrational energy (Hartree): 0.172435
Internal energy at 0 K (Hartree): -399.346915
Internal energy at 298.15 K (Hartree): -399.337721
Enthalpy at 298.15 K (Hartree): -399.336777
Free energy at 298.15 K (Hartree): -399.382115
Heat capacity at 298.15 K (cal/mol K): 33.319
Atomization energy at 0 K (kcal/mol): -1889.8669727731
Atomization energy at 298.15 K (kcal/mol): -1901.872474961
Atomization enthalpy at 298.15 K (kcal/mol): -1913.134378984
Atomization free energy at 298.15 K (kcal/mol): -1755.3466134251