Molecule SMILES: CC(NC=O)C1CCC1
Rotational constants A, B, C (GHz): 2.32717, 1.15176, 0.87137
Dipole moment mu (Debye): 3.5722
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1406.806
Zero-point vibrational energy (Hartree): 0.194063
Internal energy at 0 K (Hartree): -404.372184
Internal energy at 298.15 K (Hartree): -404.362296
Enthalpy at 298.15 K (Hartree): -404.361352
Free energy at 298.15 K (Hartree): -404.407943
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -2066.255987619
Atomization energy at 298.15 K (kcal/mol): -2079.603731558
Atomization enthalpy at 298.15 K (kcal/mol): -2092.051627591
Atomization free energy at 298.15 K (kcal/mol): -1919.075634196