Molecule SMILES: CC1(CCC1=O)N1CC1
Rotational constants A, B, C (GHz): 2.43319, 1.38974, 1.29201
Dipole moment mu (Debye): 3.3745
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1123.5055
Zero-point vibrational energy (Hartree): 0.169265
Internal energy at 0 K (Hartree): -403.12199
Internal energy at 298.15 K (Hartree): -403.112968
Enthalpy at 298.15 K (Hartree): -403.112024
Free energy at 298.15 K (Hartree): -403.155809
Heat capacity at 298.15 K (cal/mol K): 34.103
Atomization energy at 0 K (kcal/mol): -1909.599620787
Atomization energy at 298.15 K (kcal/mol): -1921.7136820321
Atomization enthalpy at 298.15 K (kcal/mol): -1932.975586055
Atomization free energy at 298.15 K (kcal/mol): -1774.572861676