Molecule SMILES: CCC1C(O)CC11CN1
Rotational constants A, B, C (GHz): 2.24518, 1.34957, 1.00973
Dipole moment mu (Debye): 1.3589
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1279.8968
Zero-point vibrational energy (Hartree): 0.193504
Internal energy at 0 K (Hartree): -404.309781
Internal energy at 298.15 K (Hartree): -404.300134
Enthalpy at 298.15 K (Hartree): -404.29919
Free energy at 298.15 K (Hartree): -404.344571
Heat capacity at 298.15 K (cal/mol K): 36.438
Atomization energy at 0 K (kcal/mol): -2027.0975434921
Atomization energy at 298.15 K (kcal/mol): -2040.5965171001
Atomization enthalpy at 298.15 K (kcal/mol): -2053.044413133
Atomization free energy at 298.15 K (kcal/mol): -1879.309133848