Molecule SMILES: CCC12CC(OC)C1N2
Rotational constants A, B, C (GHz): 4.15559, 0.90131, 0.83987
Dipole moment mu (Debye): 2.3213
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1488.8527
Zero-point vibrational energy (Hartree): 0.193588
Internal energy at 0 K (Hartree): -404.304699
Internal energy at 298.15 K (Hartree): -404.295081
Enthalpy at 298.15 K (Hartree): -404.294136
Free energy at 298.15 K (Hartree): -404.339405
Heat capacity at 298.15 K (cal/mol K): 35.585
Atomization energy at 0 K (kcal/mol): -2023.9085427541
Atomization energy at 298.15 K (kcal/mol): -2037.4257141231
Atomization enthalpy at 298.15 K (kcal/mol): -2049.872982647
Atomization free energy at 298.15 K (kcal/mol): -1876.0674223541