Molecule SMILES: CN1C2CCC(CO)C12
Rotational constants A, B, C (GHz): 2.66409, 1.2395, 1.08123
Dipole moment mu (Debye): 1.0691
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1232.6723
Zero-point vibrational energy (Hartree): 0.194991
Internal energy at 0 K (Hartree): -404.320443
Internal energy at 298.15 K (Hartree): -404.311223
Enthalpy at 298.15 K (Hartree): -404.310279
Free energy at 298.15 K (Hartree): -404.354337
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -2033.7880444501
Atomization energy at 298.15 K (kcal/mol): -2047.554964401
Atomization enthalpy at 298.15 K (kcal/mol): -2060.002860434
Atomization free energy at 298.15 K (kcal/mol): -1885.437386742