Molecule SMILES: CC12CN1C(CO)C=C2
Rotational constants A, B, C (GHz): 3.28906, 1.2326, 1.02926
Dipole moment mu (Debye): 2.5269
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1215.2795
Zero-point vibrational energy (Hartree): 0.171093
Internal energy at 0 K (Hartree): -403.12658
Internal energy at 298.15 K (Hartree): -403.117943
Enthalpy at 298.15 K (Hartree): -403.116999
Free energy at 298.15 K (Hartree): -403.159593
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1912.479887097
Atomization energy at 298.15 K (kcal/mol): -1924.8355393071
Atomization enthalpy at 298.15 K (kcal/mol): -1936.09744333
Atomization free energy at 298.15 K (kcal/mol): -1776.947355732