Molecule SMILES: CC(C)NC(=O)C1CC1
Rotational constants A, B, C (GHz): 3.86906, 0.78331, 0.75776
Dipole moment mu (Debye): 3.2728
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1652.3265
Zero-point vibrational energy (Hartree): 0.193066
Internal energy at 0 K (Hartree): -404.384586
Internal energy at 298.15 K (Hartree): -404.374176
Enthalpy at 298.15 K (Hartree): -404.373232
Free energy at 298.15 K (Hartree): -404.423116
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -2074.038354237
Atomization energy at 298.15 K (kcal/mol): -2087.058538478
Atomization enthalpy at 298.15 K (kcal/mol): -2099.506434511
Atomization free energy at 298.15 K (kcal/mol): -1928.596828253