Molecule SMILES: CCCC12CN1C(=O)C2
Rotational constants A, B, C (GHz): 4.74577, 0.81457, 0.76831
Dipole moment mu (Debye): 4.3065
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1540.4267
Zero-point vibrational energy (Hartree): 0.169893
Internal energy at 0 K (Hartree): -403.141388
Internal energy at 298.15 K (Hartree): -403.132271
Enthalpy at 298.15 K (Hartree): -403.131327
Free energy at 298.15 K (Hartree): -403.175895
Heat capacity at 298.15 K (cal/mol K): 33.768
Atomization energy at 0 K (kcal/mol): -1921.772040369
Atomization energy at 298.15 K (kcal/mol): -1933.8264882591
Atomization enthalpy at 298.15 K (kcal/mol): -1945.088392282
Atomization free energy at 298.15 K (kcal/mol): -1787.1770074501