Molecule SMILES: CC(C)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 2.5612, 1.3495, 1.02321
Dipole moment mu (Debye): 1.3449
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1222.0378
Zero-point vibrational energy (Hartree): 0.1606
Internal energy at 0 K (Hartree): -415.403785
Internal energy at 298.15 K (Hartree): -415.394401
Enthalpy at 298.15 K (Hartree): -415.393456
Free energy at 298.15 K (Hartree): -415.438641
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1776.949238259
Atomization energy at 298.15 K (kcal/mol): -1787.946333484
Atomization enthalpy at 298.15 K (kcal/mol): -1798.6146139931
Atomization free energy at 298.15 K (kcal/mol): -1648.5903897821