Molecule SMILES: NC(=O)C1CC11CCO1
Rotational constants A, B, C (GHz): 3.27073, 1.10085, 1.05771
Dipole moment mu (Debye): 2.1152
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1213.6198
Zero-point vibrational energy (Hartree): 0.146996
Internal energy at 0 K (Hartree): -439.087891
Internal energy at 298.15 K (Hartree): -439.078946
Enthalpy at 298.15 K (Hartree): -439.078002
Free energy at 298.15 K (Hartree): -439.1221
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1751.8689585471
Atomization energy at 298.15 K (kcal/mol): -1762.253604988
Atomization enthalpy at 298.15 K (kcal/mol): -1772.329517001
Atomization free energy at 298.15 K (kcal/mol): -1630.201866046