Molecule SMILES: C1CN1C2CC(=O)C2
Rotational constants A, B, C (GHz): 6.81885, 1.13897, 1.02721
Dipole moment mu (Debye): 3.4266
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1119.4599
Zero-point vibrational energy (Hartree): 0.141142
Internal energy at 0 K (Hartree): -363.835588
Internal energy at 298.15 K (Hartree): -363.828023
Enthalpy at 298.15 K (Hartree): -363.827078
Free energy at 298.15 K (Hartree): -363.868062
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1634.070459031
Atomization energy at 298.15 K (kcal/mol): -1644.432515148
Atomization enthalpy at 298.15 K (kcal/mol): -1653.915431156
Atomization free energy at 298.15 K (kcal/mol): -1520.6977804921