Molecule SMILES: CC12C3CN1CC23CO
Rotational constants A, B, C (GHz): 2.64591, 1.4194, 1.19827
Dipole moment mu (Debye): 2.4986
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1131.7067
Zero-point vibrational energy (Hartree): 0.170844
Internal energy at 0 K (Hartree): -403.069844
Internal energy at 298.15 K (Hartree): -403.061153
Enthalpy at 298.15 K (Hartree): -403.060209
Free energy at 298.15 K (Hartree): -403.103154
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1876.877536473
Atomization energy at 298.15 K (kcal/mol): -1889.199303197
Atomization enthalpy at 298.15 K (kcal/mol): -1900.46120722
Atomization free energy at 298.15 K (kcal/mol): -1741.5313752811