Molecule SMILES: CC(=O)N1CC12CCC2
Rotational constants A, B, C (GHz): 3.49744, 1.11446, 0.97941
Dipole moment mu (Debye): 3.063
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1287.6658
Zero-point vibrational energy (Hartree): 0.169724
Internal energy at 0 K (Hartree): -403.145702
Internal energy at 298.15 K (Hartree): -403.136484
Enthalpy at 298.15 K (Hartree): -403.13554
Free energy at 298.15 K (Hartree): -403.180267
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1924.4791141951
Atomization energy at 298.15 K (kcal/mol): -1936.470183676
Atomization enthalpy at 298.15 K (kcal/mol): -1947.732087699
Atomization free energy at 298.15 K (kcal/mol): -1789.9204767981