Molecule SMILES: CC1(C)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.68075, 2.05704, 1.96182
Dipole moment mu (Debye): 1.464
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 853.0232
Zero-point vibrational energy (Hartree): 0.164578
Internal energy at 0 K (Hartree): -364.984901
Internal energy at 298.15 K (Hartree): -364.976611
Enthalpy at 298.15 K (Hartree): -364.975666
Free energy at 298.15 K (Hartree): -365.017139
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1727.423090434
Atomization energy at 298.15 K (kcal/mol): -1739.107308014
Atomization enthalpy at 298.15 K (kcal/mol): -1749.776216032
Atomization free energy at 298.15 K (kcal/mol): -1600.531357999