Molecule SMILES: COC1(CC1)C1CN1C
Rotational constants A, B, C (GHz): 2.40449, 1.33112, 1.14461
Dipole moment mu (Debye): 2.0671
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1222.0339
Zero-point vibrational energy (Hartree): 0.192216
Internal energy at 0 K (Hartree): -404.280124
Internal energy at 298.15 K (Hartree): -404.270234
Enthalpy at 298.15 K (Hartree): -404.26929
Free energy at 298.15 K (Hartree): -404.315531
Heat capacity at 298.15 K (cal/mol K): 36.747
Atomization energy at 0 K (kcal/mol): -2008.4875090791
Atomization energy at 298.15 K (kcal/mol): -2021.8339980001
Atomization enthalpy at 298.15 K (kcal/mol): -2034.281894033
Atomization free energy at 298.15 K (kcal/mol): -1861.086272488