Molecule SMILES: CC1=C2NCC2OC1=O
Rotational constants A, B, C (GHz): 2.87009, 1.61873, 1.0996
Dipole moment mu (Debye): 4.9852
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1066.7126
Zero-point vibrational energy (Hartree): 0.124601
Internal energy at 0 K (Hartree): -437.887206
Internal energy at 298.15 K (Hartree): -437.879306
Enthalpy at 298.15 K (Hartree): -437.878361
Free energy at 298.15 K (Hartree): -437.920031
Heat capacity at 298.15 K (cal/mol K): 29.16
Atomization energy at 0 K (kcal/mol): -1626.279934796
Atomization energy at 298.15 K (kcal/mol): -1635.543222654
Atomization enthalpy at 298.15 K (kcal/mol): -1644.432515148
Atomization free energy at 298.15 K (kcal/mol): -1517.115331611