Molecule SMILES: CC1C2N1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.42719, 1.62831, 1.36013
Dipole moment mu (Debye): 3.8622
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.137
Electronic spatial extent r2 (Bohr^2): 998.5281
Zero-point vibrational energy (Hartree): 0.123604
Internal energy at 0 K (Hartree): -437.886076
Internal energy at 298.15 K (Hartree): -437.878148
Enthalpy at 298.15 K (Hartree): -437.877203
Free energy at 298.15 K (Hartree): -437.918698
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1625.570849626
Atomization energy at 298.15 K (kcal/mol): -1634.8165672321
Atomization enthalpy at 298.15 K (kcal/mol): -1643.705859726
Atomization free energy at 298.15 K (kcal/mol): -1516.278862114