Molecule SMILES: CC(O)CC1NC1CO
Rotational constants A, B, C (GHz): 3.33747, 0.76473, 0.75459
Dipole moment mu (Debye): 2.814
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1640.6129
Zero-point vibrational energy (Hartree): 0.193633
Internal energy at 0 K (Hartree): -441.45639
Internal energy at 298.15 K (Hartree): -441.446202
Enthalpy at 298.15 K (Hartree): -441.445258
Free energy at 298.15 K (Hartree): -441.492349
Heat capacity at 298.15 K (cal/mol K): 37.623
Atomization energy at 0 K (kcal/mol): -1982.42015771
Atomization energy at 298.15 K (kcal/mol): -1995.5790214401
Atomization enthalpy at 298.15 K (kcal/mol): -2008.026917473
Atomization free energy at 298.15 K (kcal/mol): -1835.1092824151