Molecule SMILES: COc1c(ocn1)CN
Rotational constants A, B, C (GHz): 2.07493, 1.64177, 0.95495
Dipole moment mu (Debye): 1.1744
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1210.8789
Zero-point vibrational energy (Hartree): 0.136779
Internal energy at 0 K (Hartree): -455.155769
Internal energy at 298.15 K (Hartree): -455.146702
Enthalpy at 298.15 K (Hartree): -455.145758
Free energy at 298.15 K (Hartree): -455.191208
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1645.8588431051
Atomization energy at 298.15 K (kcal/mol): -1655.2777531951
Atomization enthalpy at 298.15 K (kcal/mol): -1664.7606692031
Atomization free energy at 298.15 K (kcal/mol): -1531.340960641