Molecule SMILES: O=C1CCC2N=COC12
Rotational constants A, B, C (GHz): 2.80844, 1.79717, 1.2955
Dipole moment mu (Debye): 1.6491
Isotropic polarizability alpha (Bohr^3): 67.79
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 956.7486
Zero-point vibrational energy (Hartree): 0.126639
Internal energy at 0 K (Hartree): -437.928129
Internal energy at 298.15 K (Hartree): -437.921152
Enthalpy at 298.15 K (Hartree): -437.920207
Free energy at 298.15 K (Hartree): -437.960132
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1651.9594856031
Atomization energy at 298.15 K (kcal/mol): -1661.801964268
Atomization enthalpy at 298.15 K (kcal/mol): -1670.691256762
Atomization free energy at 298.15 K (kcal/mol): -1542.27907002