Molecule SMILES: CCC1CCC1NC=O
Rotational constants A, B, C (GHz): 2.63408, 0.954, 0.79383
Dipole moment mu (Debye): 3.6644
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1528.9057
Zero-point vibrational energy (Hartree): 0.194322
Internal energy at 0 K (Hartree): -404.372588
Internal energy at 298.15 K (Hartree): -404.362757
Enthalpy at 298.15 K (Hartree): -404.361813
Free energy at 298.15 K (Hartree): -404.408307
Heat capacity at 298.15 K (cal/mol K): 35.821
Atomization energy at 0 K (kcal/mol): -2066.5095012551
Atomization energy at 298.15 K (kcal/mol): -2079.8930132071
Atomization enthalpy at 298.15 K (kcal/mol): -2092.34090924
Atomization free energy at 298.15 K (kcal/mol): -1919.3040474721