Molecule SMILES: CC12C3C(CN13)C2CO
Rotational constants A, B, C (GHz): 2.68426, 1.47577, 1.09768
Dipole moment mu (Debye): 2.2851
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1147.9796
Zero-point vibrational energy (Hartree): 0.170902
Internal energy at 0 K (Hartree): -403.077633
Internal energy at 298.15 K (Hartree): -403.069147
Enthalpy at 298.15 K (Hartree): -403.068203
Free energy at 298.15 K (Hartree): -403.110512
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1881.765204074
Atomization energy at 298.15 K (kcal/mol): -1894.215610143
Atomization enthalpy at 298.15 K (kcal/mol): -1905.477514166
Atomization free energy at 298.15 K (kcal/mol): -1746.1485865031