Molecule SMILES: O=CC1NC2COC12
Rotational constants A, B, C (GHz): 4.3863, 1.63897, 1.4053
Dipole moment mu (Debye): 4.2463
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 878.3588
Zero-point vibrational energy (Hartree): 0.118862
Internal energy at 0 K (Hartree): -399.745728
Internal energy at 298.15 K (Hartree): -399.738756
Enthalpy at 298.15 K (Hartree): -399.737812
Free energy at 298.15 K (Hartree): -399.777628
Heat capacity at 298.15 K (cal/mol K): 25.427
Atomization energy at 0 K (kcal/mol): -1441.349267442
Atomization energy at 298.15 K (kcal/mol): -1450.3057033991
Atomization enthalpy at 298.15 K (kcal/mol): -1458.603254906
Atomization free energy at 298.15 K (kcal/mol): -1340.731336837