Molecule SMILES: CCOc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.17853, 1.10681, 0.83064
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.1845
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1376.2876
Zero-point vibrational energy (Hartree): 0.148259
Internal energy at 0 K (Hartree): -435.27683
Internal energy at 298.15 K (Hartree): -435.267291
Enthalpy at 298.15 K (Hartree): -435.266347
Free energy at 298.15 K (Hartree): -435.311728
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1709.554771659
Atomization energy at 298.15 K (kcal/mol): -1719.566050245
Atomization enthalpy at 298.15 K (kcal/mol): -1729.641962258
Atomization free energy at 298.15 K (kcal/mol): -1587.9598426931