Molecule SMILES: CNc1c(coc1O)N
Rotational constants A, B, C (GHz): 2.03075, 1.77851, 0.98858
Dipole moment mu (Debye): 0.9571
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.1766
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1168.649
Zero-point vibrational energy (Hartree): 0.135922
Internal energy at 0 K (Hartree): -455.14745
Internal energy at 298.15 K (Hartree): -455.138125
Enthalpy at 298.15 K (Hartree): -455.137181
Free energy at 298.15 K (Hartree): -455.181547
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1640.638595734
Atomization energy at 298.15 K (kcal/mol): -1649.895608502
Atomization enthalpy at 298.15 K (kcal/mol): -1659.37852451
Atomization free energy at 298.15 K (kcal/mol): -1525.278596192