Molecule SMILES: OC12C3C4C1OCC2N34
Rotational constants A, B, C (GHz): 2.47707, 2.29337, 1.81395
Dipole moment mu (Debye): 1.955
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 819.7061
Zero-point vibrational energy (Hartree): 0.126078
Internal energy at 0 K (Hartree): -437.813874
Internal energy at 298.15 K (Hartree): -437.807489
Enthalpy at 298.15 K (Hartree): -437.806545
Free energy at 298.15 K (Hartree): -437.844259
Heat capacity at 298.15 K (cal/mol K): 26.41
Atomization energy at 0 K (kcal/mol): -1580.2634448081
Atomization energy at 298.15 K (kcal/mol): -1590.4774088011
Atomization enthalpy at 298.15 K (kcal/mol): -1599.367328804
Atomization free energy at 298.15 K (kcal/mol): -1469.567719663