Molecule SMILES: CC12C(CO)C1C1CN21
Rotational constants A, B, C (GHz): 2.5068, 1.34938, 1.06549
Dipole moment mu (Debye): 1.6317
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1203.9429
Zero-point vibrational energy (Hartree): 0.17002
Internal energy at 0 K (Hartree): -403.045356
Internal energy at 298.15 K (Hartree): -403.036539
Enthalpy at 298.15 K (Hartree): -403.035595
Free energy at 298.15 K (Hartree): -403.078689
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1861.5110960811
Atomization energy at 298.15 K (kcal/mol): -1873.753796671
Atomization enthalpy at 298.15 K (kcal/mol): -1885.015700694
Atomization free energy at 298.15 K (kcal/mol): -1726.179367596