Molecule SMILES: CN1CCC11COC1=O
Rotational constants A, B, C (GHz): 2.58435, 1.36386, 1.29491
Dipole moment mu (Debye): 4.529
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1091.1677
Zero-point vibrational energy (Hartree): 0.147522
Internal energy at 0 K (Hartree): -439.080053
Internal energy at 298.15 K (Hartree): -439.071661
Enthalpy at 298.15 K (Hartree): -439.070717
Free energy at 298.15 K (Hartree): -439.113229
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1746.9505430051
Atomization energy at 298.15 K (kcal/mol): -1757.6822019231
Atomization enthalpy at 298.15 K (kcal/mol): -1767.758113936
Atomization free energy at 298.15 K (kcal/mol): -1624.635233707