Molecule SMILES: OC1CC2C(C=O)N2C1
Rotational constants A, B, C (GHz): 2.33668, 1.82359, 1.39799
Dipole moment mu (Debye): 2.9556
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 980.0134
Zero-point vibrational energy (Hartree): 0.148837
Internal energy at 0 K (Hartree): -439.06986
Internal energy at 298.15 K (Hartree): -439.062138
Enthalpy at 298.15 K (Hartree): -439.061194
Free energy at 298.15 K (Hartree): -439.101889
Heat capacity at 298.15 K (cal/mol K): 30.194
Atomization energy at 0 K (kcal/mol): -1740.5543437681
Atomization energy at 298.15 K (kcal/mol): -1751.706433716
Atomization enthalpy at 298.15 K (kcal/mol): -1761.782345729
Atomization free energy at 298.15 K (kcal/mol): -1617.5192816471