Molecule SMILES: C1CC2(NC12)C1COC1
Rotational constants A, B, C (GHz): 3.77639, 1.08986, 1.0194
Dipole moment mu (Debye): 1.8762
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1238.4331
Zero-point vibrational energy (Hartree): 0.172233
Internal energy at 0 K (Hartree): -403.075991
Internal energy at 298.15 K (Hartree): -403.06785
Enthalpy at 298.15 K (Hartree): -403.066906
Free energy at 298.15 K (Hartree): -403.109812
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1880.734834296
Atomization energy at 298.15 K (kcal/mol): -1893.4017309701
Atomization enthalpy at 298.15 K (kcal/mol): -1904.663634993
Atomization free energy at 298.15 K (kcal/mol): -1745.709330203