Molecule SMILES: OC12CCC1C2N1CC1
Rotational constants A, B, C (GHz): 2.86077, 1.26601, 1.08117
Dipole moment mu (Debye): 1.6568
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1201.6713
Zero-point vibrational energy (Hartree): 0.170635
Internal energy at 0 K (Hartree): -403.076719
Internal energy at 298.15 K (Hartree): -403.068194
Enthalpy at 298.15 K (Hartree): -403.06725
Free energy at 298.15 K (Hartree): -403.10993
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1881.1916608481
Atomization energy at 298.15 K (kcal/mol): -1893.6175940661
Atomization enthalpy at 298.15 K (kcal/mol): -1904.879498089
Atomization free energy at 298.15 K (kcal/mol): -1745.7833762651