Molecule SMILES: CC(O)C1(CO)NC1C
Rotational constants A, B, C (GHz): 1.81367, 1.47361, 1.05126
Dipole moment mu (Debye): 1.7796
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1276.9183
Zero-point vibrational energy (Hartree): 0.192062
Internal energy at 0 K (Hartree): -441.454493
Internal energy at 298.15 K (Hartree): -441.443728
Enthalpy at 298.15 K (Hartree): -441.442784
Free energy at 298.15 K (Hartree): -441.490021
Heat capacity at 298.15 K (cal/mol K): 39.64
Atomization energy at 0 K (kcal/mol): -1981.2297731371
Atomization energy at 298.15 K (kcal/mol): -1994.0265641741
Atomization enthalpy at 298.15 K (kcal/mol): -2006.4744602071
Atomization free energy at 298.15 K (kcal/mol): -1833.648441463