Molecule SMILES: CCc1c(nn(n1)C)O
Rotational constants A, B, C (GHz): 2.88775, 1.24012, 0.92912
Dipole moment mu (Debye): 1.1418
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1288.8201
Zero-point vibrational energy (Hartree): 0.147861
Internal energy at 0 K (Hartree): -435.284526
Internal energy at 298.15 K (Hartree): -435.27513
Enthalpy at 298.15 K (Hartree): -435.274186
Free energy at 298.15 K (Hartree): -435.320154
Heat capacity at 298.15 K (cal/mol K): 32.972
Atomization energy at 0 K (kcal/mol): -1714.384080923
Atomization energy at 298.15 K (kcal/mol): -1724.485093296
Atomization enthalpy at 298.15 K (kcal/mol): -1734.561005309
Atomization free energy at 298.15 K (kcal/mol): -1593.247233527