Molecule SMILES: CC12CC1(O)CC(=O)N2
Rotational constants A, B, C (GHz): 2.75225, 1.47045, 1.15963
Dipole moment mu (Debye): 3.643
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1089.2909
Zero-point vibrational energy (Hartree): 0.147137
Internal energy at 0 K (Hartree): -439.119656
Internal energy at 298.15 K (Hartree): -439.111129
Enthalpy at 298.15 K (Hartree): -439.110185
Free energy at 298.15 K (Hartree): -439.152301
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1771.8017819321
Atomization energy at 298.15 K (kcal/mol): -1782.4487271351
Atomization enthalpy at 298.15 K (kcal/mol): -1792.524639148
Atomization free energy at 298.15 K (kcal/mol): -1649.1532653551