Molecule SMILES: O=CC12CCN3C1CC23
Rotational constants A, B, C (GHz): 2.93061, 1.70301, 1.24138
Dipole moment mu (Debye): 1.4328
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1007.6357
Zero-point vibrational energy (Hartree): 0.149141
Internal energy at 0 K (Hartree): -401.896031
Internal energy at 298.15 K (Hartree): -401.888885
Enthalpy at 298.15 K (Hartree): -401.887941
Free energy at 298.15 K (Hartree): -401.927738
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1768.15093457
Atomization energy at 298.15 K (kcal/mol): -1779.6650972111
Atomization enthalpy at 298.15 K (kcal/mol): -1789.741009224
Atomization free energy at 298.15 K (kcal/mol): -1645.1698382231