Molecule SMILES: CCC12CN1C(=O)CC2
Rotational constants A, B, C (GHz): 3.72594, 1.12813, 0.99641
Dipole moment mu (Debye): 4.183
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1253.6728
Zero-point vibrational energy (Hartree): 0.171127
Internal energy at 0 K (Hartree): -403.169415
Internal energy at 298.15 K (Hartree): -403.160729
Enthalpy at 298.15 K (Hartree): -403.159785
Free energy at 298.15 K (Hartree): -403.20306
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1939.3592351121
Atomization energy at 298.15 K (kcal/mol): -1951.6841393811
Atomization enthalpy at 298.15 K (kcal/mol): -1962.946043404
Atomization free energy at 298.15 K (kcal/mol): -1804.223289435