Molecule SMILES: CCC12CN1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.04141, 1.29707, 1.22042
Dipole moment mu (Debye): 4.4458
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1114.0142
Zero-point vibrational energy (Hartree): 0.147912
Internal energy at 0 K (Hartree): -401.965819
Internal energy at 298.15 K (Hartree): -401.957701
Enthalpy at 298.15 K (Hartree): -401.956757
Free energy at 298.15 K (Hartree): -401.998622
Heat capacity at 298.15 K (cal/mol K): 30.962
Atomization energy at 0 K (kcal/mol): -1811.943532662
Atomization energy at 298.15 K (kcal/mol): -1822.847756555
Atomization enthalpy at 298.15 K (kcal/mol): -1832.923668568
Atomization free energy at 298.15 K (kcal/mol): -1689.650186179