Molecule SMILES: CN1CC2(CC=O)CC12
Rotational constants A, B, C (GHz): 4.34262, 0.87801, 0.81458
Dipole moment mu (Debye): 2.7183
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1449.0858
Zero-point vibrational energy (Hartree): 0.169189
Internal energy at 0 K (Hartree): -403.10718
Internal energy at 298.15 K (Hartree): -403.098019
Enthalpy at 298.15 K (Hartree): -403.097075
Free energy at 298.15 K (Hartree): -403.141869
Heat capacity at 298.15 K (cal/mol K): 33.613
Atomization energy at 0 K (kcal/mol): -1900.3062124971
Atomization energy at 298.15 K (kcal/mol): -1912.3330499911
Atomization enthalpy at 298.15 K (kcal/mol): -1923.594954014
Atomization free energy at 298.15 K (kcal/mol): -1765.825386216