Molecule SMILES: C1CC12C=CCN=CO2
Rotational constants A, B, C (GHz): 3.12443, 1.46761, 1.11164
Dipole moment mu (Debye): 1.9892
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1109.0642
Zero-point vibrational energy (Hartree): 0.148349
Internal energy at 0 K (Hartree): -401.932233
Internal energy at 298.15 K (Hartree): -401.924354
Enthalpy at 298.15 K (Hartree): -401.92341
Free energy at 298.15 K (Hartree): -401.965309
Heat capacity at 298.15 K (cal/mol K): 30.32
Atomization energy at 0 K (kcal/mol): -1790.8680153881
Atomization energy at 298.15 K (kcal/mol): -1801.9222139321
Atomization enthalpy at 298.15 K (kcal/mol): -1811.998125945
Atomization free energy at 298.15 K (kcal/mol): -1668.7459788621