Molecule SMILES: CC(C)(C)c1[nH]ncn1
Rotational constants A, B, C (GHz): 3.11867, 1.24621, 1.10849
Dipole moment mu (Debye): 3.0132
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1190.5001
Zero-point vibrational energy (Hartree): 0.17194
Internal energy at 0 K (Hartree): -399.371828
Internal energy at 298.15 K (Hartree): -399.362791
Enthalpy at 298.15 K (Hartree): -399.361847
Free energy at 298.15 K (Hartree): -399.405661
Heat capacity at 298.15 K (cal/mol K): 34.149
Atomization energy at 0 K (kcal/mol): -1905.50010449
Atomization energy at 298.15 K (kcal/mol): -1917.6041255911
Atomization enthalpy at 298.15 K (kcal/mol): -1928.866029614
Atomization free energy at 298.15 K (kcal/mol): -1770.1219403391