Molecule SMILES: N=COC1CN(C1)C=O
Rotational constants A, B, C (GHz): 7.30103, 0.66851, 0.6418
Dipole moment mu (Debye): 4.7969
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1678.5426
Zero-point vibrational energy (Hartree): 0.135061
Internal energy at 0 K (Hartree): -455.141513
Internal energy at 298.15 K (Hartree): -455.132298
Enthalpy at 298.15 K (Hartree): -455.131354
Free energy at 298.15 K (Hartree): -455.178517
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1636.913074801
Atomization energy at 298.15 K (kcal/mol): -1646.239113559
Atomization enthalpy at 298.15 K (kcal/mol): -1655.722029567
Atomization free energy at 298.15 K (kcal/mol): -1523.377243922