Molecule SMILES: CCC12CN1C=CC2=O
Rotational constants A, B, C (GHz): 2.6773, 1.65086, 1.17154
Dipole moment mu (Debye): 2.6782
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1074.4536
Zero-point vibrational energy (Hartree): 0.1481
Internal energy at 0 K (Hartree): -401.959635
Internal energy at 298.15 K (Hartree): -401.951544
Enthalpy at 298.15 K (Hartree): -401.950599
Free energy at 298.15 K (Hartree): -401.992234
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1808.063017006
Atomization energy at 298.15 K (kcal/mol): -1818.9841836421
Atomization enthalpy at 298.15 K (kcal/mol): -1829.059468146
Atomization free energy at 298.15 K (kcal/mol): -1685.641658687