Molecule SMILES: C1OC11CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.30151, 1.46468, 1.23943
Dipole moment mu (Debye): 2.5034
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1039.072
Zero-point vibrational energy (Hartree): 0.149688
Internal energy at 0 K (Hartree): -401.914372
Internal energy at 298.15 K (Hartree): -401.907199
Enthalpy at 298.15 K (Hartree): -401.906255
Free energy at 298.15 K (Hartree): -401.945882
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1779.6600771391
Atomization energy at 298.15 K (kcal/mol): -1791.1572970371
Atomization enthalpy at 298.15 K (kcal/mol): -1801.23320905
Atomization free energy at 298.15 K (kcal/mol): -1656.5553615191