Molecule SMILES: CN1CC1CCO
Rotational constants A, B, C (GHz): 5.38372, 1.40548, 1.23858
Dipole moment mu (Debye): 0.8187
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 989.5541
Zero-point vibrational energy (Hartree): 0.159134
Internal energy at 0 K (Hartree): -326.934805
Internal energy at 298.15 K (Hartree): -326.926564
Enthalpy at 298.15 K (Hartree): -326.92562
Free energy at 298.15 K (Hartree): -326.967473
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1599.835450518
Atomization energy at 298.15 K (kcal/mol): -1610.661235786
Atomization enthalpy at 298.15 K (kcal/mol): -1620.738402817
Atomization free energy at 298.15 K (kcal/mol): -1482.340665358