Molecule SMILES: CC1C2C3N1CC23C=O
Rotational constants A, B, C (GHz): 4.77351, 1.11866, 1.03326
Dipole moment mu (Debye): 3.0392
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1180.9758
Zero-point vibrational energy (Hartree): 0.147368
Internal energy at 0 K (Hartree): -401.885081
Internal energy at 298.15 K (Hartree): -401.877243
Enthalpy at 298.15 K (Hartree): -401.876298
Free energy at 298.15 K (Hartree): -401.91737
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1761.2797110201
Atomization energy at 298.15 K (kcal/mol): -1772.3596374331
Atomization enthalpy at 298.15 K (kcal/mol): -1782.434921937
Atomization free energy at 298.15 K (kcal/mol): -1638.663824911