Molecule SMILES: CC(C)n1c(cnn1)N
Rotational constants A, B, C (GHz): 2.51852, 1.40832, 1.11476
Dipole moment mu (Debye): 5.0721
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1172.2282
Zero-point vibrational energy (Hartree): 0.159939
Internal energy at 0 K (Hartree): -415.393033
Internal energy at 298.15 K (Hartree): -415.383733
Enthalpy at 298.15 K (Hartree): -415.382789
Free energy at 298.15 K (Hartree): -415.427675
Heat capacity at 298.15 K (cal/mol K): 33.965
Atomization energy at 0 K (kcal/mol): -1770.202261491
Atomization energy at 298.15 K (kcal/mol): -1781.252067472
Atomization enthalpy at 298.15 K (kcal/mol): -1791.92097549
Atomization free energy at 298.15 K (kcal/mol): -1641.7091260881