Molecule SMILES: CC(=O)N1CC2(C1)CO2
Rotational constants A, B, C (GHz): 4.47196, 0.94101, 0.83533
Dipole moment mu (Debye): 3.6337
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1374.8832
Zero-point vibrational energy (Hartree): 0.145799
Internal energy at 0 K (Hartree): -439.076452
Internal energy at 298.15 K (Hartree): -439.067349
Enthalpy at 298.15 K (Hartree): -439.066404
Free energy at 298.15 K (Hartree): -439.111416
Heat capacity at 298.15 K (cal/mol K): 32.223
Atomization energy at 0 K (kcal/mol): -1744.6908830961
Atomization energy at 298.15 K (kcal/mol): -1754.976383115
Atomization enthalpy at 298.15 K (kcal/mol): -1765.051667619
Atomization free energy at 298.15 K (kcal/mol): -1623.49755989