Molecule SMILES: C1COC2C3NC3C2C1
Rotational constants A, B, C (GHz): 2.82491, 1.69872, 1.39545
Dipole moment mu (Debye): 1.9767
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1000.2238
Zero-point vibrational energy (Hartree): 0.174662
Internal energy at 0 K (Hartree): -403.104292
Internal energy at 298.15 K (Hartree): -403.097156
Enthalpy at 298.15 K (Hartree): -403.096212
Free energy at 298.15 K (Hartree): -403.135704
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1898.493966505
Atomization energy at 298.15 K (kcal/mol): -1911.791509724
Atomization enthalpy at 298.15 K (kcal/mol): -1923.053413747
Atomization free energy at 298.15 K (kcal/mol): -1761.956793231