Molecule SMILES: CC12CN1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.78446, 1.35111, 1.21575
Dipole moment mu (Debye): 3.4171
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1062.4273
Zero-point vibrational energy (Hartree): 0.14688
Internal energy at 0 K (Hartree): -401.897369
Internal energy at 298.15 K (Hartree): -401.889564
Enthalpy at 298.15 K (Hartree): -401.88862
Free energy at 298.15 K (Hartree): -401.929449
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1768.9905416121
Atomization energy at 298.15 K (kcal/mol): -1780.0911758221
Atomization enthalpy at 298.15 K (kcal/mol): -1790.167087835
Atomization free energy at 298.15 K (kcal/mol): -1646.243506122