Molecule SMILES: CN1CC11CCCC1O
Rotational constants A, B, C (GHz): 2.28563, 1.53332, 1.1657
Dipole moment mu (Debye): 2.931
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1171.181
Zero-point vibrational energy (Hartree): 0.195317
Internal energy at 0 K (Hartree): -404.335366
Internal energy at 298.15 K (Hartree): -404.326587
Enthalpy at 298.15 K (Hartree): -404.325642
Free energy at 298.15 K (Hartree): -404.36873
Heat capacity at 298.15 K (cal/mol K): 34.548
Atomization energy at 0 K (kcal/mol): -2043.1523612571
Atomization energy at 298.15 K (kcal/mol): -2057.1960126771
Atomization enthalpy at 298.15 K (kcal/mol): -2069.643281201
Atomization free energy at 298.15 K (kcal/mol): -1894.4691237791