Molecule SMILES: CCOc1c(con1)N
Rotational constants A, B, C (GHz): 3.19627, 1.10623, 0.8312
Dipole moment mu (Debye): 2.9185
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1359.7181
Zero-point vibrational energy (Hartree): 0.135779
Internal energy at 0 K (Hartree): -455.129152
Internal energy at 298.15 K (Hartree): -455.120175
Enthalpy at 298.15 K (Hartree): -455.119231
Free energy at 298.15 K (Hartree): -455.163394
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1629.156436052
Atomization energy at 298.15 K (kcal/mol): -1638.631821952
Atomization enthalpy at 298.15 K (kcal/mol): -1648.11473796
Atomization free energy at 298.15 K (kcal/mol): -1513.887425315