Molecule SMILES: OC1CC2CN2C2CC12
Rotational constants A, B, C (GHz): 2.83702, 1.59671, 1.2129
Dipole moment mu (Debye): 1.3964
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1061.704
Zero-point vibrational energy (Hartree): 0.173203
Internal energy at 0 K (Hartree): -403.105651
Internal energy at 298.15 K (Hartree): -403.098032
Enthalpy at 298.15 K (Hartree): -403.097087
Free energy at 298.15 K (Hartree): -403.13728
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1899.3467512361
Atomization energy at 298.15 K (kcal/mol): -1912.341207608
Atomization enthalpy at 298.15 K (kcal/mol): -1923.602484122
Atomization free energy at 298.15 K (kcal/mol): -1762.945747415