Molecule SMILES: CCc1coc(n1)NC
Rotational constants A, B, C (GHz): 6.02558, 0.84387, 0.75397
Dipole moment mu (Debye): 1.5522
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1544.5728
Zero-point vibrational energy (Hartree): 0.159593
Internal energy at 0 K (Hartree): -419.248514
Internal energy at 298.15 K (Hartree): -419.239083
Enthalpy at 298.15 K (Hartree): -419.238139
Free energy at 298.15 K (Hartree): -419.283471
Heat capacity at 298.15 K (cal/mol K): 33.66
Atomization energy at 0 K (kcal/mol): -1840.3903981591
Atomization energy at 298.15 K (kcal/mol): -1851.35862797
Atomization enthalpy at 298.15 K (kcal/mol): -1862.027535988
Atomization free energy at 298.15 K (kcal/mol): -1712.4551182571