Molecule SMILES: COC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.43394, 1.51981, 1.27367
Dipole moment mu (Debye): 3.2745
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 991.1794
Zero-point vibrational energy (Hartree): 0.121745
Internal energy at 0 K (Hartree): -437.726164
Internal energy at 298.15 K (Hartree): -437.718431
Enthalpy at 298.15 K (Hartree): -437.717487
Free energy at 298.15 K (Hartree): -437.758405
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1525.224630418
Atomization energy at 298.15 K (kcal/mol): -1534.5927122791
Atomization enthalpy at 298.15 K (kcal/mol): -1543.482632282
Atomization free energy at 298.15 K (kcal/mol): -1415.693561977