Molecule SMILES: COC1(CCC1)C1CN1
Rotational constants A, B, C (GHz): 2.15766, 1.50532, 1.12532
Dipole moment mu (Debye): 2.7023
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1206.2625
Zero-point vibrational energy (Hartree): 0.194228
Internal energy at 0 K (Hartree): -404.297601
Internal energy at 298.15 K (Hartree): -404.288214
Enthalpy at 298.15 K (Hartree): -404.28727
Free energy at 298.15 K (Hartree): -404.332703
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -2019.4544838721
Atomization energy at 298.15 K (kcal/mol): -2033.11660982
Atomization enthalpy at 298.15 K (kcal/mol): -2045.564505853
Atomization free energy at 298.15 K (kcal/mol): -1871.861857036