Molecule SMILES: CCCOc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.44772, 0.72548, 0.66011
Dipole moment mu (Debye): 2.7675
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1682.8289
Zero-point vibrational energy (Hartree): 0.148301
Internal energy at 0 K (Hartree): -435.262051
Internal energy at 298.15 K (Hartree): -435.253214
Enthalpy at 298.15 K (Hartree): -435.25227
Free energy at 298.15 K (Hartree): -435.296794
Heat capacity at 298.15 K (cal/mol K): 31.418
Atomization energy at 0 K (kcal/mol): -1700.2808161481
Atomization energy at 298.15 K (kcal/mol): -1710.732606052
Atomization enthalpy at 298.15 K (kcal/mol): -1720.808518065
Atomization free energy at 298.15 K (kcal/mol): -1578.588623287