Molecule SMILES: CC1(C)N2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.24678, 1.8955, 1.61932
Dipole moment mu (Debye): 2.2518
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 973.4297
Zero-point vibrational energy (Hartree): 0.169782
Internal energy at 0 K (Hartree): -403.088518
Internal energy at 298.15 K (Hartree): -403.080039
Enthalpy at 298.15 K (Hartree): -403.079095
Free energy at 298.15 K (Hartree): -403.120664
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1888.5956395391
Atomization energy at 298.15 K (kcal/mol): -1901.0504381711
Atomization enthalpy at 298.15 K (kcal/mol): -1912.312342194
Atomization free energy at 298.15 K (kcal/mol): -1752.519057871