Molecule SMILES: Cc1coc(n1)N
Rotational constants A, B, C (GHz): 7.12861, 2.13449, 1.6621
Dipole moment mu (Debye): 1.5474
Isotropic polarizability alpha (Bohr^3): 56.14
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 723.5225
Zero-point vibrational energy (Hartree): 0.103063
Internal energy at 0 K (Hartree): -340.678945
Internal energy at 298.15 K (Hartree): -340.67244
Enthalpy at 298.15 K (Hartree): -340.671496
Free energy at 298.15 K (Hartree): -340.708998
Heat capacity at 298.15 K (cal/mol K): 24.035
Atomization energy at 0 K (kcal/mol): -1291.362066262
Atomization energy at 298.15 K (kcal/mol): -1298.833815925
Atomization enthalpy at 298.15 K (kcal/mol): -1305.946002931
Atomization free energy at 298.15 K (kcal/mol): -1205.345642578