Molecule SMILES: C1COc2c1[nH]c(n2)N
Rotational constants A, B, C (GHz): 4.78055, 1.25218, 1.00886
Dipole moment mu (Debye): 4.2016
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1131.9127
Zero-point vibrational energy (Hartree): 0.12758
Internal energy at 0 K (Hartree): -434.090245
Internal energy at 298.15 K (Hartree): -434.082465
Enthalpy at 298.15 K (Hartree): -434.08152
Free energy at 298.15 K (Hartree): -434.12264
Heat capacity at 298.15 K (cal/mol K): 28.969
Atomization energy at 0 K (kcal/mol): -1592.813624808
Atomization energy at 298.15 K (kcal/mol): -1602.1515862371
Atomization enthalpy at 298.15 K (kcal/mol): -1611.040878731
Atomization free energy at 298.15 K (kcal/mol): -1483.019002587