Molecule SMILES: CN1CC1(C)C1CCO1
Rotational constants A, B, C (GHz): 3.23026, 1.14616, 0.99635
Dipole moment mu (Debye): 0.9815
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1298.3989
Zero-point vibrational energy (Hartree): 0.193079
Internal energy at 0 K (Hartree): -404.298161
Internal energy at 298.15 K (Hartree): -404.288548
Enthalpy at 298.15 K (Hartree): -404.287604
Free energy at 298.15 K (Hartree): -404.332922
Heat capacity at 298.15 K (cal/mol K): 35.61
Atomization energy at 0 K (kcal/mol): -2019.805888912
Atomization energy at 298.15 K (kcal/mol): -2033.3261978261
Atomization enthalpy at 298.15 K (kcal/mol): -2045.774093859
Atomization free energy at 298.15 K (kcal/mol): -1871.999281507