Molecule SMILES: N=COC1C=CC2OC12
Rotational constants A, B, C (GHz): 4.24665, 1.06346, 0.93545
Dipole moment mu (Debye): 4.702
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1233.5317
Zero-point vibrational energy (Hartree): 0.124163
Internal energy at 0 K (Hartree): -437.852014
Internal energy at 298.15 K (Hartree): -437.844215
Enthalpy at 298.15 K (Hartree): -437.843271
Free energy at 298.15 K (Hartree): -437.885574
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1604.196638068
Atomization energy at 298.15 K (kcal/mol): -1613.523304335
Atomization enthalpy at 298.15 K (kcal/mol): -1622.413224338
Atomization free energy at 298.15 K (kcal/mol): -1495.493253998