Molecule SMILES: OC1CCC11CN1
Rotational constants A, B, C (GHz): 3.76357, 2.74103, 1.90846
Dipole moment mu (Debye): 1.4489
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 705.077
Zero-point vibrational energy (Hartree): 0.137544
Internal energy at 0 K (Hartree): -325.733758
Internal energy at 298.15 K (Hartree): -325.727043
Enthalpy at 298.15 K (Hartree): -325.726099
Free energy at 298.15 K (Hartree): -325.764144
Heat capacity at 298.15 K (cal/mol K): 25.769
Atomization energy at 0 K (kcal/mol): -1474.0192685091
Atomization energy at 298.15 K (kcal/mol): -1484.025527023
Atomization enthalpy at 298.15 K (kcal/mol): -1492.916702044
Atomization free energy at 298.15 K (kcal/mol): -1368.463469583