Molecule SMILES: CC1CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.82974, 2.18587, 1.67165
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 845.094
Zero-point vibrational energy (Hartree): 0.141863
Internal energy at 0 K (Hartree): -363.818745
Internal energy at 298.15 K (Hartree): -363.811066
Enthalpy at 298.15 K (Hartree): -363.810122
Free energy at 298.15 K (Hartree): -363.850869
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1623.501324944
Atomization energy at 298.15 K (kcal/mol): -1633.791845035
Atomization enthalpy at 298.15 K (kcal/mol): -1643.275388552
Atomization free energy at 298.15 K (kcal/mol): -1509.909018255