Molecule SMILES: CC1CCC11NCC1=O
Rotational constants A, B, C (GHz): 2.53057, 1.44163, 1.20143
Dipole moment mu (Debye): 2.4634
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1135.6062
Zero-point vibrational energy (Hartree): 0.170531
Internal energy at 0 K (Hartree): -403.137021
Internal energy at 298.15 K (Hartree): -403.128171
Enthalpy at 298.15 K (Hartree): -403.127227
Free energy at 298.15 K (Hartree): -403.170674
Heat capacity at 298.15 K (cal/mol K): 33.36
Atomization energy at 0 K (kcal/mol): -1919.031708566
Atomization energy at 298.15 K (kcal/mol): -1931.2537013591
Atomization enthalpy at 298.15 K (kcal/mol): -1942.515605382
Atomization free energy at 298.15 K (kcal/mol): -1783.9007829611