Molecule SMILES: CC12CN3CC3C1CO2
Rotational constants A, B, C (GHz): 2.80022, 1.77739, 1.43192
Dipole moment mu (Debye): 1.6346
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 986.3143
Zero-point vibrational energy (Hartree): 0.172775
Internal energy at 0 K (Hartree): -403.11491
Internal energy at 298.15 K (Hartree): -403.107423
Enthalpy at 298.15 K (Hartree): -403.106479
Free energy at 298.15 K (Hartree): -403.146352
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1905.156857067
Atomization energy at 298.15 K (kcal/mol): -1918.234144627
Atomization enthalpy at 298.15 K (kcal/mol): -1929.49604865
Atomization free energy at 298.15 K (kcal/mol): -1768.638509063