Molecule SMILES: CN1CCC2(C1=O)CC2
Rotational constants A, B, C (GHz): 2.84392, 1.4924, 1.09003
Dipole moment mu (Debye): 3.5023
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1157.1652
Zero-point vibrational energy (Hartree): 0.172332
Internal energy at 0 K (Hartree): -403.191768
Internal energy at 298.15 K (Hartree): -403.183054
Enthalpy at 298.15 K (Hartree): -403.18211
Free energy at 298.15 K (Hartree): -403.225195
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1953.3859437891
Atomization energy at 298.15 K (kcal/mol): -1965.6932778061
Atomization enthalpy at 298.15 K (kcal/mol): -1976.955181829
Atomization free energy at 298.15 K (kcal/mol): -1818.11320115