Molecule SMILES: CC12CC(CN3CC13)O2
Rotational constants A, B, C (GHz): 2.6186, 1.93091, 1.45183
Dipole moment mu (Debye): 2.3221
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 974.8485
Zero-point vibrational energy (Hartree): 0.172664
Internal energy at 0 K (Hartree): -403.108492
Internal energy at 298.15 K (Hartree): -403.101124
Enthalpy at 298.15 K (Hartree): -403.10018
Free energy at 298.15 K (Hartree): -403.139661
Heat capacity at 298.15 K (cal/mol K): 30.733
Atomization energy at 0 K (kcal/mol): -1901.1295043051
Atomization energy at 298.15 K (kcal/mol): -1914.2814654361
Atomization enthalpy at 298.15 K (kcal/mol): -1925.543369459
Atomization free energy at 298.15 K (kcal/mol): -1764.4398463441