Molecule SMILES: CC(O)C12CN1CC=C2
Rotational constants A, B, C (GHz): 2.92993, 1.28985, 1.22679
Dipole moment mu (Debye): 2.0464
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1137.1325
Zero-point vibrational energy (Hartree): 0.170641
Internal energy at 0 K (Hartree): -403.12637
Internal energy at 298.15 K (Hartree): -403.117601
Enthalpy at 298.15 K (Hartree): -403.116657
Free energy at 298.15 K (Hartree): -403.159862
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1912.3481102071
Atomization energy at 298.15 K (kcal/mol): -1924.620931229
Atomization enthalpy at 298.15 K (kcal/mol): -1935.882835252
Atomization free energy at 298.15 K (kcal/mol): -1777.116155653