Molecule SMILES: CCc1coc(n1)N
Rotational constants A, B, C (GHz): 6.60012, 1.2465, 1.06326
Dipole moment mu (Debye): 1.4871
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1096.4422
Zero-point vibrational energy (Hartree): 0.131593
Internal energy at 0 K (Hartree): -379.966686
Internal energy at 298.15 K (Hartree): -379.958872
Enthalpy at 298.15 K (Hartree): -379.957928
Free energy at 298.15 K (Hartree): -379.99899
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1567.731462569
Atomization energy at 298.15 K (kcal/mol): -1577.048088692
Atomization enthalpy at 298.15 K (kcal/mol): -1585.938636204
Atomization free energy at 298.15 K (kcal/mol): -1460.629481467