Molecule SMILES: CN1CC11CC(C)(O)C1
Rotational constants A, B, C (GHz): 3.38962, 1.04623, 0.9604
Dipole moment mu (Debye): 1.4854
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1343.1562
Zero-point vibrational energy (Hartree): 0.191863
Internal energy at 0 K (Hartree): -404.310693
Internal energy at 298.15 K (Hartree): -404.301012
Enthalpy at 298.15 K (Hartree): -404.300068
Free energy at 298.15 K (Hartree): -404.344714
Heat capacity at 298.15 K (cal/mol K): 37.489
Atomization energy at 0 K (kcal/mol): -2027.6698317001
Atomization energy at 298.15 K (kcal/mol): -2041.1474700021
Atomization enthalpy at 298.15 K (kcal/mol): -2053.595366035
Atomization free energy at 298.15 K (kcal/mol): -1879.398867635