Molecule SMILES: OC12C3CC1N1CC3C21
Rotational constants A, B, C (GHz): 3.03648, 1.92185, 1.75345
Dipole moment mu (Debye): 2.3316
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 861.1583
Zero-point vibrational energy (Hartree): 0.149784
Internal energy at 0 K (Hartree): -401.853529
Internal energy at 298.15 K (Hartree): -401.847098
Enthalpy at 298.15 K (Hartree): -401.846154
Free energy at 298.15 K (Hartree): -401.883808
Heat capacity at 298.15 K (cal/mol K): 27.649
Atomization energy at 0 K (kcal/mol): -1741.480547052
Atomization energy at 298.15 K (kcal/mol): -1753.4433786281
Atomization enthalpy at 298.15 K (kcal/mol): -1763.519290641
Atomization free energy at 298.15 K (kcal/mol): -1617.603367853