Molecule SMILES: CNc1coc(n1)OC
Rotational constants A, B, C (GHz): 6.38363, 0.88501, 0.78715
Dipole moment mu (Debye): 2.0003
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1442.6146
Zero-point vibrational energy (Hartree): 0.13587
Internal energy at 0 K (Hartree): -455.161377
Internal energy at 298.15 K (Hartree): -455.152301
Enthalpy at 298.15 K (Hartree): -455.151357
Free energy at 298.15 K (Hartree): -455.195549
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1649.3779135771
Atomization energy at 298.15 K (kcal/mol): -1658.791176086
Atomization enthalpy at 298.15 K (kcal/mol): -1668.2740920941
Atomization free energy at 298.15 K (kcal/mol): -1534.06497721