Molecule SMILES: C1C2C3CC4OC1C4N23
Rotational constants A, B, C (GHz): 2.69401, 2.39472, 1.78913
Dipole moment mu (Debye): 0.4869
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 827.2459
Zero-point vibrational energy (Hartree): 0.152253
Internal energy at 0 K (Hartree): -401.929944
Internal energy at 298.15 K (Hartree): -401.924103
Enthalpy at 298.15 K (Hartree): -401.923159
Free energy at 298.15 K (Hartree): -401.959903
Heat capacity at 298.15 K (cal/mol K): 25.215
Atomization energy at 0 K (kcal/mol): -1789.431647287
Atomization energy at 298.15 K (kcal/mol): -1801.7647091731
Atomization enthalpy at 298.15 K (kcal/mol): -1811.840621186
Atomization free energy at 298.15 K (kcal/mol): -1665.3536652081