Molecule SMILES: CC1OCC11NC1CO
Rotational constants A, B, C (GHz): 3.11387, 1.02254, 0.90955
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1347.2073
Zero-point vibrational energy (Hartree): 0.170061
Internal energy at 0 K (Hartree): -440.23342
Internal energy at 298.15 K (Hartree): -440.224046
Enthalpy at 298.15 K (Hartree): -440.223102
Free energy at 298.15 K (Hartree): -440.268133
Heat capacity at 298.15 K (cal/mol K): 34.367
Atomization energy at 0 K (kcal/mol): -1842.8470958941
Atomization energy at 298.15 K (kcal/mol): -1854.7396464621
Atomization enthalpy at 298.15 K (kcal/mol): -1866.001550485
Atomization free energy at 298.15 K (kcal/mol): -1708.125306157