Molecule SMILES: CC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.72813, 2.31891, 1.85211
Dipole moment mu (Debye): 2.1972
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 769.1234
Zero-point vibrational energy (Hartree): 0.144132
Internal energy at 0 K (Hartree): -363.867396
Internal energy at 298.15 K (Hartree): -363.860916
Enthalpy at 298.15 K (Hartree): -363.859972
Free energy at 298.15 K (Hartree): -363.897469
Heat capacity at 298.15 K (cal/mol K): 26.421
Atomization energy at 0 K (kcal/mol): -1654.030265303
Atomization energy at 298.15 K (kcal/mol): -1665.073168685
Atomization enthalpy at 298.15 K (kcal/mol): -1674.556712202
Atomization free energy at 298.15 K (kcal/mol): -1539.1509376551