Molecule SMILES: OCC1C2NC2C11CN1
Rotational constants A, B, C (GHz): 2.48468, 1.41784, 1.06942
Dipole moment mu (Debye): 1.4988
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1162.1615
Zero-point vibrational energy (Hartree): 0.159948
Internal energy at 0 K (Hartree): -419.116025
Internal energy at 298.15 K (Hartree): -419.107582
Enthalpy at 298.15 K (Hartree): -419.106638
Free energy at 298.15 K (Hartree): -419.149264
Heat capacity at 298.15 K (cal/mol K): 32.319
Atomization energy at 0 K (kcal/mol): -1757.252358258
Atomization energy at 298.15 K (kcal/mol): -1768.840566961
Atomization enthalpy at 298.15 K (kcal/mol): -1779.509474979
Atomization free energy at 298.15 K (kcal/mol): -1628.2390178941