Molecule SMILES: C1NC11CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.25701, 1.13077, 1.02753
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1188.1233
Zero-point vibrational energy (Hartree): 0.148353
Internal energy at 0 K (Hartree): -401.911215
Internal energy at 298.15 K (Hartree): -401.903584
Enthalpy at 298.15 K (Hartree): -401.902639
Free energy at 298.15 K (Hartree): -401.943745
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1777.6790312261
Atomization energy at 298.15 K (kcal/mol): -1788.8888520021
Atomization enthalpy at 298.15 K (kcal/mol): -1798.964136506
Atomization free energy at 298.15 K (kcal/mol): -1655.214374786