Molecule SMILES: CCC1(C)C(O)C2CN12
Rotational constants A, B, C (GHz): 2.28191, 1.4986, 1.2924
Dipole moment mu (Debye): 1.8924
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1138.4591
Zero-point vibrational energy (Hartree): 0.192849
Internal energy at 0 K (Hartree): -404.305651
Internal energy at 298.15 K (Hartree): -404.296045
Enthalpy at 298.15 K (Hartree): -404.295101
Free energy at 298.15 K (Hartree): -404.339358
Heat capacity at 298.15 K (cal/mol K): 37.047
Atomization energy at 0 K (kcal/mol): -2024.5059313221
Atomization energy at 298.15 K (kcal/mol): -2038.0306327991
Atomization enthalpy at 298.15 K (kcal/mol): -2050.478528832
Atomization free energy at 298.15 K (kcal/mol): -1876.0379294311