Molecule SMILES: CC1=C2CCN2C(=O)O1
Rotational constants A, B, C (GHz): 2.18051, 1.96175, 1.05708
Dipole moment mu (Debye): 5.4732
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1098.3579
Zero-point vibrational energy (Hartree): 0.125068
Internal energy at 0 K (Hartree): -437.910184
Internal energy at 298.15 K (Hartree): -437.902317
Enthalpy at 298.15 K (Hartree): -437.901373
Free energy at 298.15 K (Hartree): -437.94305
Heat capacity at 298.15 K (cal/mol K): 28.811
Atomization energy at 0 K (kcal/mol): -1640.6988365981
Atomization energy at 298.15 K (kcal/mol): -1649.9828322531
Atomization enthalpy at 298.15 K (kcal/mol): -1658.872752256
Atomization free energy at 298.15 K (kcal/mol): -1531.5599612821