Molecule SMILES: CC1C(O)C23CN(C2)C13
Rotational constants A, B, C (GHz): 2.78596, 1.55101, 1.29754
Dipole moment mu (Debye): 2.8512
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2058
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1058.243
Zero-point vibrational energy (Hartree): 0.171015
Internal energy at 0 K (Hartree): -402.984121
Internal energy at 298.15 K (Hartree): -402.975951
Enthalpy at 298.15 K (Hartree): -402.975006
Free energy at 298.15 K (Hartree): -403.016431
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1823.0855824661
Atomization energy at 298.15 K (kcal/mol): -1835.734281379
Atomization enthalpy at 298.15 K (kcal/mol): -1846.995557893
Atomization free energy at 298.15 K (kcal/mol): -1687.111912274