Molecule SMILES: CCC1(CN1C=O)CC
Rotational constants A, B, C (GHz): 2.111, 1.23401, 0.99833
Dipole moment mu (Debye): 3.8323
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1337.475
Zero-point vibrational energy (Hartree): 0.192314
Internal energy at 0 K (Hartree): -404.354114
Internal energy at 298.15 K (Hartree): -404.343802
Enthalpy at 298.15 K (Hartree): -404.342858
Free energy at 298.15 K (Hartree): -404.389462
Heat capacity at 298.15 K (cal/mol K): 37.451
Atomization energy at 0 K (kcal/mol): -2054.916899989
Atomization energy at 298.15 K (kcal/mol): -2067.9985801121
Atomization enthalpy at 298.15 K (kcal/mol): -2080.446476145
Atomization free energy at 298.15 K (kcal/mol): -1907.4786403671