Molecule SMILES: CC1NC1C(O)C1CC1
Rotational constants A, B, C (GHz): 2.84102, 1.02864, 0.87629
Dipole moment mu (Debye): 2.2573
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1428.8113
Zero-point vibrational energy (Hartree): 0.193117
Internal energy at 0 K (Hartree): -404.305011
Internal energy at 298.15 K (Hartree): -404.294888
Enthalpy at 298.15 K (Hartree): -404.293944
Free energy at 298.15 K (Hartree): -404.340756
Heat capacity at 298.15 K (cal/mol K): 37.134
Atomization energy at 0 K (kcal/mol): -2024.104325562
Atomization energy at 298.15 K (kcal/mol): -2037.3046048861
Atomization enthalpy at 298.15 K (kcal/mol): -2049.752500919
Atomization free energy at 298.15 K (kcal/mol): -1876.915187013