Molecule SMILES: C1CC1OC1CN2CC12
Rotational constants A, B, C (GHz): 4.97483, 0.8929, 0.85918
Dipole moment mu (Debye): 1.5673
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1411.8712
Zero-point vibrational energy (Hartree): 0.171094
Internal energy at 0 K (Hartree): -403.069834
Internal energy at 298.15 K (Hartree): -403.061583
Enthalpy at 298.15 K (Hartree): -403.060639
Free energy at 298.15 K (Hartree): -403.103548
Heat capacity at 298.15 K (cal/mol K): 31.519
Atomization energy at 0 K (kcal/mol): -1876.8712613831
Atomization energy at 298.15 K (kcal/mol): -1889.469132067
Atomization enthalpy at 298.15 K (kcal/mol): -1900.73103609
Atomization free energy at 298.15 K (kcal/mol): -1741.778613827