Molecule SMILES: C1NC1C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.62726, 1.27761, 1.13347
Dipole moment mu (Debye): 2.3889
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1122.4275
Zero-point vibrational energy (Hartree): 0.1487
Internal energy at 0 K (Hartree): -401.906235
Internal energy at 298.15 K (Hartree): -401.898715
Enthalpy at 298.15 K (Hartree): -401.897771
Free energy at 298.15 K (Hartree): -401.938426
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1774.554036406
Atomization energy at 298.15 K (kcal/mol): -1785.833510681
Atomization enthalpy at 298.15 K (kcal/mol): -1795.909422694
Atomization free energy at 298.15 K (kcal/mol): -1651.876654415