Molecule SMILES: CC12CC(O)C1(C)N2
Rotational constants A, B, C (GHz): 2.85767, 1.95068, 1.54354
Dipole moment mu (Debye): 1.0128
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 924.2155
Zero-point vibrational energy (Hartree): 0.164204
Internal energy at 0 K (Hartree): -365.027309
Internal energy at 298.15 K (Hartree): -365.01874
Enthalpy at 298.15 K (Hartree): -365.017795
Free energy at 298.15 K (Hartree): -365.059609
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1754.0344921061
Atomization energy at 298.15 K (kcal/mol): -1765.543634675
Atomization enthalpy at 298.15 K (kcal/mol): -1776.212542693
Atomization free energy at 298.15 K (kcal/mol): -1627.1816652291