Molecule SMILES: CC1N(C=O)C2CC12C
Rotational constants A, B, C (GHz): 3.03899, 1.24596, 1.05643
Dipole moment mu (Debye): 4.2754
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1211.9353
Zero-point vibrational energy (Hartree): 0.16976
Internal energy at 0 K (Hartree): -403.146633
Internal energy at 298.15 K (Hartree): -403.137425
Enthalpy at 298.15 K (Hartree): -403.136481
Free energy at 298.15 K (Hartree): -403.180567
Heat capacity at 298.15 K (cal/mol K): 34.288
Atomization energy at 0 K (kcal/mol): -1925.063325074
Atomization energy at 298.15 K (kcal/mol): -1937.060669645
Atomization enthalpy at 298.15 K (kcal/mol): -1948.322573668
Atomization free energy at 298.15 K (kcal/mol): -1790.108729498