Molecule SMILES: CCCc1coc(n1)N
Rotational constants A, B, C (GHz): 4.55891, 0.80492, 0.71679
Dipole moment mu (Debye): 1.545
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1607.9697
Zero-point vibrational energy (Hartree): 0.160051
Internal energy at 0 K (Hartree): -419.255897
Internal energy at 298.15 K (Hartree): -419.246746
Enthalpy at 298.15 K (Hartree): -419.245801
Free energy at 298.15 K (Hartree): -419.29036
Heat capacity at 298.15 K (cal/mol K): 33.712
Atomization energy at 0 K (kcal/mol): -1845.0232971061
Atomization energy at 298.15 K (kcal/mol): -1856.167229437
Atomization enthalpy at 298.15 K (kcal/mol): -1866.835509946
Atomization free energy at 298.15 K (kcal/mol): -1716.7780277581