Molecule SMILES: CC1CC1N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.85531, 0.9524, 0.85846
Dipole moment mu (Debye): 2.6547
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1389.0484
Zero-point vibrational energy (Hartree): 0.16948
Internal energy at 0 K (Hartree): -403.116509
Internal energy at 298.15 K (Hartree): -403.107521
Enthalpy at 298.15 K (Hartree): -403.106576
Free energy at 298.15 K (Hartree): -403.150723
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1906.160243958
Atomization energy at 298.15 K (kcal/mol): -1918.2956405091
Atomization enthalpy at 298.15 K (kcal/mol): -1929.556917023
Atomization free energy at 298.15 K (kcal/mol): -1771.3813509021