Molecule SMILES: CC1CN(C1)C(=O)C
Rotational constants A, B, C (GHz): 4.56881, 1.24791, 1.06511
Dipole moment mu (Debye): 4.0404
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1154.9133
Zero-point vibrational energy (Hartree): 0.164308
Internal energy at 0 K (Hartree): -365.089373
Internal energy at 298.15 K (Hartree): -365.080203
Enthalpy at 298.15 K (Hartree): -365.079259
Free energy at 298.15 K (Hartree): -365.124571
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1792.980210682
Atomization energy at 298.15 K (kcal/mol): -1804.112220342
Atomization enthalpy at 298.15 K (kcal/mol): -1814.781755869
Atomization free energy at 298.15 K (kcal/mol): -1667.945904887