Molecule SMILES: C1CC23CC(N=CO2)C13
Rotational constants A, B, C (GHz): 3.05006, 1.85704, 1.693
Dipole moment mu (Debye): 2.1597
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 884.0028
Zero-point vibrational energy (Hartree): 0.150382
Internal energy at 0 K (Hartree): -401.868727
Internal energy at 298.15 K (Hartree): -401.862323
Enthalpy at 298.15 K (Hartree): -401.861378
Free energy at 298.15 K (Hartree): -401.899004
Heat capacity at 298.15 K (cal/mol K): 27.487
Atomization energy at 0 K (kcal/mol): -1751.017428834
Atomization energy at 298.15 K (kcal/mol): -1762.9972031531
Atomization enthalpy at 298.15 K (kcal/mol): -1773.072487657
Atomization free energy at 298.15 K (kcal/mol): -1627.1389946171