Molecule SMILES: COCCc1ccn[nH]1
Rotational constants A, B, C (GHz): 5.61938, 0.678, 0.65604
Dipole moment mu (Debye): 2.3463
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1732.0149
Zero-point vibrational energy (Hartree): 0.160492
Internal energy at 0 K (Hartree): -419.2186
Internal energy at 298.15 K (Hartree): -419.209468
Enthalpy at 298.15 K (Hartree): -419.208524
Free energy at 298.15 K (Hartree): -419.254293
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1821.619093933
Atomization energy at 298.15 K (kcal/mol): -1832.7749489351
Atomization enthalpy at 298.15 K (kcal/mol): -1843.443856953
Atomization free energy at 298.15 K (kcal/mol): -1694.145660655