Molecule SMILES: O=CC1NC1C1COC1
Rotational constants A, B, C (GHz): 3.33935, 0.93529, 0.78881
Dipole moment mu (Debye): 2.5437
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1417.2421
Zero-point vibrational energy (Hartree): 0.146984
Internal energy at 0 K (Hartree): -439.035578
Internal energy at 298.15 K (Hartree): -439.02679
Enthalpy at 298.15 K (Hartree): -439.025846
Free energy at 298.15 K (Hartree): -439.071094
Heat capacity at 298.15 K (cal/mol K): 30.804
Atomization energy at 0 K (kcal/mol): -1719.04208023
Atomization energy at 298.15 K (kcal/mol): -1729.525245584
Atomization enthalpy at 298.15 K (kcal/mol): -1739.601157597
Atomization free energy at 298.15 K (kcal/mol): -1598.1951419921