Molecule SMILES: C1NC11C=CC2OCC12
Rotational constants A, B, C (GHz): 3.2703, 1.52795, 1.22643
Dipole moment mu (Debye): 1.4054
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1030.4636
Zero-point vibrational energy (Hartree): 0.149808
Internal energy at 0 K (Hartree): -401.906241
Internal energy at 298.15 K (Hartree): -401.899086
Enthalpy at 298.15 K (Hartree): -401.898142
Free energy at 298.15 K (Hartree): -401.937911
Heat capacity at 298.15 K (cal/mol K): 28.477
Atomization energy at 0 K (kcal/mol): -1774.5578014601
Atomization energy at 298.15 K (kcal/mol): -1786.0663165201
Atomization enthalpy at 298.15 K (kcal/mol): -1796.142228533
Atomization free energy at 298.15 K (kcal/mol): -1651.55348728