Molecule SMILES: C1CC1(CCO)C(=O)N
Rotational constants A, B, C (GHz): 2.41442, 1.12809, 0.87428
Dipole moment mu (Debye): 2.703
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1360.4818
Zero-point vibrational energy (Hartree): 0.170207
Internal energy at 0 K (Hartree): -440.303347
Internal energy at 298.15 K (Hartree): -440.293425
Enthalpy at 298.15 K (Hartree): -440.292481
Free energy at 298.15 K (Hartree): -440.338436
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -1886.726917737
Atomization energy at 298.15 K (kcal/mol): -1898.275593373
Atomization enthalpy at 298.15 K (kcal/mol): -1909.537497396
Atomization free energy at 298.15 K (kcal/mol): -1752.241071384