Molecule SMILES: O=CCC1NC11COC1
Rotational constants A, B, C (GHz): 5.08344, 0.75213, 0.72164
Dipole moment mu (Debye): 1.9948
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1545.892
Zero-point vibrational energy (Hartree): 0.146154
Internal energy at 0 K (Hartree): -439.036441
Internal energy at 298.15 K (Hartree): -439.027556
Enthalpy at 298.15 K (Hartree): -439.026612
Free energy at 298.15 K (Hartree): -439.071438
Heat capacity at 298.15 K (cal/mol K): 31.396
Atomization energy at 0 K (kcal/mol): -1719.5836204971
Atomization energy at 298.15 K (kcal/mol): -1730.005917478
Atomization enthalpy at 298.15 K (kcal/mol): -1740.081829491
Atomization free energy at 298.15 K (kcal/mol): -1598.411005088