Molecule SMILES: C1OC2C=CCN3C1C23
Rotational constants A, B, C (GHz): 2.60405, 2.14925, 1.6128
Dipole moment mu (Debye): 0.5921
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 886.883
Zero-point vibrational energy (Hartree): 0.151117
Internal energy at 0 K (Hartree): -401.92193
Internal energy at 298.15 K (Hartree): -401.915332
Enthalpy at 298.15 K (Hartree): -401.914388
Free energy at 298.15 K (Hartree): -401.952928
Heat capacity at 298.15 K (cal/mol K): 26.98
Atomization energy at 0 K (kcal/mol): -1784.402790161
Atomization energy at 298.15 K (kcal/mol): -1796.260827734
Atomization enthalpy at 298.15 K (kcal/mol): -1806.336739747
Atomization free energy at 298.15 K (kcal/mol): -1660.976789933