Molecule SMILES: OC12CN3C1C1OC1C23
Rotational constants A, B, C (GHz): 3.01029, 2.03678, 1.61752
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 843.579
Zero-point vibrational energy (Hartree): 0.126047
Internal energy at 0 K (Hartree): -437.787679
Internal energy at 298.15 K (Hartree): -437.781496
Enthalpy at 298.15 K (Hartree): -437.780552
Free energy at 298.15 K (Hartree): -437.817834
Heat capacity at 298.15 K (cal/mol K): 26.355
Atomization energy at 0 K (kcal/mol): -1563.8258465531
Atomization energy at 298.15 K (kcal/mol): -1574.1665673641
Atomization enthalpy at 298.15 K (kcal/mol): -1583.056487367
Atomization free energy at 298.15 K (kcal/mol): -1452.985794338