Molecule SMILES: CC(C=O)C1CN2CC12
Rotational constants A, B, C (GHz): 2.71076, 1.20666, 0.93706
Dipole moment mu (Debye): 2.1939
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1282.7152
Zero-point vibrational energy (Hartree): 0.169935
Internal energy at 0 K (Hartree): -403.107888
Internal energy at 298.15 K (Hartree): -403.098847
Enthalpy at 298.15 K (Hartree): -403.097902
Free energy at 298.15 K (Hartree): -403.142601
Heat capacity at 298.15 K (cal/mol K): 33.136
Atomization energy at 0 K (kcal/mol): -1900.7504888691
Atomization energy at 298.15 K (kcal/mol): -1912.852627443
Atomization enthalpy at 298.15 K (kcal/mol): -1924.113903957
Atomization free energy at 298.15 K (kcal/mol): -1766.2847228041