Molecule SMILES: N=COC1C2C3OC3C12
Rotational constants A, B, C (GHz): 3.51288, 1.34825, 1.17217
Dipole moment mu (Debye): 5.101
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1057.3547
Zero-point vibrational energy (Hartree): 0.123279
Internal energy at 0 K (Hartree): -437.779174
Internal energy at 298.15 K (Hartree): -437.771604
Enthalpy at 298.15 K (Hartree): -437.77066
Free energy at 298.15 K (Hartree): -437.811775
Heat capacity at 298.15 K (cal/mol K): 28.64
Atomization energy at 0 K (kcal/mol): -1558.4888825081
Atomization energy at 298.15 K (kcal/mol): -1567.9592483361
Atomization enthalpy at 298.15 K (kcal/mol): -1576.849168339
Atomization free energy at 298.15 K (kcal/mol): -1449.183717307