Molecule SMILES: CCC12C(O)C1N1CC21
Rotational constants A, B, C (GHz): 2.41905, 1.4501, 1.20649
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1144.3596
Zero-point vibrational energy (Hartree): 0.170096
Internal energy at 0 K (Hartree): -403.051495
Internal energy at 298.15 K (Hartree): -403.042761
Enthalpy at 298.15 K (Hartree): -403.041817
Free energy at 298.15 K (Hartree): -403.084713
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1865.3633738321
Atomization energy at 298.15 K (kcal/mol): -1877.658157669
Atomization enthalpy at 298.15 K (kcal/mol): -1888.920061692
Atomization free energy at 298.15 K (kcal/mol): -1729.9594818121