Molecule SMILES: C1CC12CCNC(=O)O2
Rotational constants A, B, C (GHz): 2.78102, 1.52711, 1.1335
Dipole moment mu (Debye): 5.0452
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1092.6062
Zero-point vibrational energy (Hartree): 0.149429
Internal energy at 0 K (Hartree): -439.124871
Internal energy at 298.15 K (Hartree): -439.116993
Enthalpy at 298.15 K (Hartree): -439.116049
Free energy at 298.15 K (Hartree): -439.157484
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1775.074241367
Atomization energy at 298.15 K (kcal/mol): -1786.128439911
Atomization enthalpy at 298.15 K (kcal/mol): -1796.204351924
Atomization free energy at 298.15 K (kcal/mol): -1652.405644502