Molecule SMILES: CCc1c(cnn1C)N
Rotational constants A, B, C (GHz): 1.8964, 1.79221, 0.99443
Dipole moment mu (Debye): 2.1688
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1233.4054
Zero-point vibrational energy (Hartree): 0.171666
Internal energy at 0 K (Hartree): -399.351855
Internal energy at 298.15 K (Hartree): -399.341884
Enthalpy at 298.15 K (Hartree): -399.34094
Free energy at 298.15 K (Hartree): -399.387407
Heat capacity at 298.15 K (cal/mol K): 35.282
Atomization energy at 0 K (kcal/mol): -1892.966867233
Atomization energy at 298.15 K (kcal/mol): -1904.484794928
Atomization enthalpy at 298.15 K (kcal/mol): -1915.746698951
Atomization free energy at 298.15 K (kcal/mol): -1758.667391053