Molecule SMILES: C1NC1C1=CCOC1
Rotational constants A, B, C (GHz): 5.48108, 1.31976, 1.16844
Dipole moment mu (Debye): 3.0946
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1036.0339
Zero-point vibrational energy (Hartree): 0.143476
Internal energy at 0 K (Hartree): -363.83234
Internal energy at 298.15 K (Hartree): -363.82492
Enthalpy at 298.15 K (Hartree): -363.823975
Free energy at 298.15 K (Hartree): -363.864801
Heat capacity at 298.15 K (cal/mol K): 26.942
Atomization energy at 0 K (kcal/mol): -1632.032309799
Atomization energy at 298.15 K (kcal/mol): -1642.4853547211
Atomization enthalpy at 298.15 K (kcal/mol): -1651.968270729
Atomization free energy at 298.15 K (kcal/mol): -1518.651473643