Molecule SMILES: CC12CN1C(=O)CC=C2
Rotational constants A, B, C (GHz): 2.66229, 1.69808, 1.24399
Dipole moment mu (Debye): 3.6661
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1040.0622
Zero-point vibrational energy (Hartree): 0.148293
Internal energy at 0 K (Hartree): -401.968878
Internal energy at 298.15 K (Hartree): -401.960974
Enthalpy at 298.15 K (Hartree): -401.96003
Free energy at 298.15 K (Hartree): -402.001034
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1813.863082693
Atomization energy at 298.15 K (kcal/mol): -1824.9015935121
Atomization enthalpy at 298.15 K (kcal/mol): -1834.977505525
Atomization free energy at 298.15 K (kcal/mol): -1691.163737887