Molecule SMILES: CCC1(C=O)C2CCN12
Rotational constants A, B, C (GHz): 2.61832, 1.41417, 1.10555
Dipole moment mu (Debye): 3.329
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1164.8111
Zero-point vibrational energy (Hartree): 0.170166
Internal energy at 0 K (Hartree): -403.114324
Internal energy at 298.15 K (Hartree): -403.105463
Enthalpy at 298.15 K (Hartree): -403.104519
Free energy at 298.15 K (Hartree): -403.147751
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1904.7891367931
Atomization energy at 298.15 K (kcal/mol): -1917.004226987
Atomization enthalpy at 298.15 K (kcal/mol): -1928.26613101
Atomization free energy at 298.15 K (kcal/mol): -1769.5163941541