Molecule SMILES: O=C1C2COC11CNC21
Rotational constants A, B, C (GHz): 2.52627, 2.02083, 1.65379
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 874.0783
Zero-point vibrational energy (Hartree): 0.125638
Internal energy at 0 K (Hartree): -437.796536
Internal energy at 298.15 K (Hartree): -437.789847
Enthalpy at 298.15 K (Hartree): -437.788903
Free energy at 298.15 K (Hartree): -437.827313
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1569.3836937661
Atomization energy at 298.15 K (kcal/mol): -1579.406895023
Atomization enthalpy at 298.15 K (kcal/mol): -1588.296815026
Atomization free energy at 298.15 K (kcal/mol): -1458.933952149