Molecule SMILES: CCC12CC1(O)CN2C
Rotational constants A, B, C (GHz): 2.00088, 1.63631, 1.12687
Dipole moment mu (Debye): 0.6759
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1204.6594
Zero-point vibrational energy (Hartree): 0.192675
Internal energy at 0 K (Hartree): -404.296872
Internal energy at 298.15 K (Hartree): -404.287167
Enthalpy at 298.15 K (Hartree): -404.286223
Free energy at 298.15 K (Hartree): -404.330902
Heat capacity at 298.15 K (cal/mol K): 37.171
Atomization energy at 0 K (kcal/mol): -2018.9970298111
Atomization energy at 298.15 K (kcal/mol): -2032.4596078971
Atomization enthalpy at 298.15 K (kcal/mol): -2044.90750393
Atomization free energy at 298.15 K (kcal/mol): -1870.731713327