Molecule SMILES: CCc1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 2.39641, 1.34187, 0.91089
Dipole moment mu (Debye): 2.6556
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1294.1488
Zero-point vibrational energy (Hartree): 0.148473
Internal energy at 0 K (Hartree): -435.310384
Internal energy at 298.15 K (Hartree): -435.30111
Enthalpy at 298.15 K (Hartree): -435.300165
Free energy at 298.15 K (Hartree): -435.344428
Heat capacity at 298.15 K (cal/mol K): 34.366
Atomization energy at 0 K (kcal/mol): -1730.610208645
Atomization energy at 298.15 K (kcal/mol): -1740.787777116
Atomization enthalpy at 298.15 K (kcal/mol): -1750.86306162
Atomization free energy at 298.15 K (kcal/mol): -1608.479386993