Molecule SMILES: CC1(O)CNC1C=O
Rotational constants A, B, C (GHz): 2.84403, 1.79117, 1.44595
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 923.3961
Zero-point vibrational energy (Hartree): 0.140191
Internal energy at 0 K (Hartree): -400.982214
Internal energy at 298.15 K (Hartree): -400.973743
Enthalpy at 298.15 K (Hartree): -400.972799
Free energy at 298.15 K (Hartree): -401.015287
Heat capacity at 298.15 K (cal/mol K): 30.961
Atomization energy at 0 K (kcal/mol): -1589.403740902
Atomization energy at 298.15 K (kcal/mol): -1599.196646356
Atomization enthalpy at 298.15 K (kcal/mol): -1608.680189873
Atomization free energy at 298.15 K (kcal/mol): -1476.150916582