Molecule SMILES: CCOc1ncnn1C
Rotational constants A, B, C (GHz): 3.40123, 1.11684, 0.85428
Dipole moment mu (Debye): 2.9301
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1352.1299
Zero-point vibrational energy (Hartree): 0.148375
Internal energy at 0 K (Hartree): -435.296425
Internal energy at 298.15 K (Hartree): -435.287201
Enthalpy at 298.15 K (Hartree): -435.286257
Free energy at 298.15 K (Hartree): -435.331756
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1721.850810514
Atomization energy at 298.15 K (kcal/mol): -1732.059754435
Atomization enthalpy at 298.15 K (kcal/mol): -1742.135666448
Atomization free energy at 298.15 K (kcal/mol): -1600.527592945