Molecule SMILES: CC1(O)CNC1=O
Rotational constants A, B, C (GHz): 3.5428, 2.65711, 2.21803
Dipole moment mu (Debye): 2.5062
Isotropic polarizability alpha (Bohr^3): 54.09
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 663.4271
Zero-point vibrational energy (Hartree): 0.112415
Internal energy at 0 K (Hartree): -361.733362
Internal energy at 298.15 K (Hartree): -361.725984
Enthalpy at 298.15 K (Hartree): -361.72504
Free energy at 298.15 K (Hartree): -361.764477
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1337.437542096
Atomization energy at 298.15 K (kcal/mol): -1345.250029146
Atomization enthalpy at 298.15 K (kcal/mol): -1352.955212157
Atomization free energy at 298.15 K (kcal/mol): -1245.454135331