Molecule SMILES: CC12CNC1(CO2)C=O
Rotational constants A, B, C (GHz): 2.44549, 1.45891, 1.43162
Dipole moment mu (Debye): 1.5479
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1035.6619
Zero-point vibrational energy (Hartree): 0.146484
Internal energy at 0 K (Hartree): -439.049895
Internal energy at 298.15 K (Hartree): -439.041425
Enthalpy at 298.15 K (Hartree): -439.040481
Free energy at 298.15 K (Hartree): -439.082893
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1728.026126583
Atomization energy at 298.15 K (kcal/mol): -1738.7088397991
Atomization enthalpy at 298.15 K (kcal/mol): -1748.784751812
Atomization free energy at 298.15 K (kcal/mol): -1605.599120683