Molecule SMILES: CCC1(CO)CN2CC12
Rotational constants A, B, C (GHz): 2.20792, 1.4773, 1.07645
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1216.1841
Zero-point vibrational energy (Hartree): 0.193801
Internal energy at 0 K (Hartree): -404.295594
Internal energy at 298.15 K (Hartree): -404.286103
Enthalpy at 298.15 K (Hartree): -404.285159
Free energy at 298.15 K (Hartree): -404.330029
Heat capacity at 298.15 K (cal/mol K): 35.931
Atomization energy at 0 K (kcal/mol): -2018.1950733091
Atomization energy at 298.15 K (kcal/mol): -2031.7919383211
Atomization enthalpy at 298.15 K (kcal/mol): -2044.239834354
Atomization free energy at 298.15 K (kcal/mol): -1870.1838979701