Molecule SMILES: C1OC2CCN=COC12
Rotational constants A, B, C (GHz): 3.06364, 1.58544, 1.1439
Dipole moment mu (Debye): 1.2944
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1053.5653
Zero-point vibrational energy (Hartree): 0.149718
Internal energy at 0 K (Hartree): -439.06604
Internal energy at 298.15 K (Hartree): -439.058549
Enthalpy at 298.15 K (Hartree): -439.057604
Free energy at 298.15 K (Hartree): -439.098395
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1738.157259388
Atomization energy at 298.15 K (kcal/mol): -1749.454303915
Atomization enthalpy at 298.15 K (kcal/mol): -1759.529588419
Atomization free energy at 298.15 K (kcal/mol): -1615.3267652011