Molecule SMILES: CC(C)n1c(ncn1)N
Rotational constants A, B, C (GHz): 2.60526, 1.38104, 1.12192
Dipole moment mu (Debye): 3.4934
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1169.5887
Zero-point vibrational energy (Hartree): 0.160966
Internal energy at 0 K (Hartree): -415.426639
Internal energy at 298.15 K (Hartree): -415.417529
Enthalpy at 298.15 K (Hartree): -415.416585
Free energy at 298.15 K (Hartree): -415.460862
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1791.290328945
Atomization energy at 298.15 K (kcal/mol): -1802.459361636
Atomization enthalpy at 298.15 K (kcal/mol): -1813.128269654
Atomization free energy at 298.15 K (kcal/mol): -1662.5342672711