Molecule SMILES: CCOc1c(nn[nH]1)C
Rotational constants A, B, C (GHz): 2.64552, 1.31819, 1.0101
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1217.5411
Zero-point vibrational energy (Hartree): 0.147081
Internal energy at 0 K (Hartree): -435.262416
Internal energy at 298.15 K (Hartree): -435.253086
Enthalpy at 298.15 K (Hartree): -435.252141
Free energy at 298.15 K (Hartree): -435.298124
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1700.509856933
Atomization energy at 298.15 K (kcal/mol): -1710.6522849001
Atomization enthalpy at 298.15 K (kcal/mol): -1720.727569404
Atomization free energy at 298.15 K (kcal/mol): -1579.423210257