Molecule SMILES: CCC1(CN1)C1(C)CO1
Rotational constants A, B, C (GHz): 2.5339, 1.24353, 1.13455
Dipole moment mu (Debye): 2.3621
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1244.5865
Zero-point vibrational energy (Hartree): 0.192606
Internal energy at 0 K (Hartree): -404.307309
Internal energy at 298.15 K (Hartree): -404.297403
Enthalpy at 298.15 K (Hartree): -404.296459
Free energy at 298.15 K (Hartree): -404.342643
Heat capacity at 298.15 K (cal/mol K): 37.014
Atomization energy at 0 K (kcal/mol): -2025.546341244
Atomization energy at 298.15 K (kcal/mol): -2038.882790021
Atomization enthalpy at 298.15 K (kcal/mol): -2051.330686054
Atomization free energy at 298.15 K (kcal/mol): -1878.099296496