Molecule SMILES: CC(=O)N1CC1C1CC1
Rotational constants A, B, C (GHz): 3.16218, 1.10255, 0.90026
Dipole moment mu (Debye): 3.0879
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1349.1418
Zero-point vibrational energy (Hartree): 0.169382
Internal energy at 0 K (Hartree): -403.13835
Internal energy at 298.15 K (Hartree): -403.128813
Enthalpy at 298.15 K (Hartree): -403.127869
Free energy at 298.15 K (Hartree): -403.173841
Heat capacity at 298.15 K (cal/mol K): 34.303
Atomization energy at 0 K (kcal/mol): -1919.865668027
Atomization energy at 298.15 K (kcal/mol): -1931.656562137
Atomization enthalpy at 298.15 K (kcal/mol): -1942.91846616
Atomization free energy at 298.15 K (kcal/mol): -1785.888103964