Molecule SMILES: CC(C)(O)C1NC1CO
Rotational constants A, B, C (GHz): 2.8986, 0.99921, 0.93365
Dipole moment mu (Debye): 3.1236
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1386.8535
Zero-point vibrational energy (Hartree): 0.191978
Internal energy at 0 K (Hartree): -441.451714
Internal energy at 298.15 K (Hartree): -441.441163
Enthalpy at 298.15 K (Hartree): -441.440219
Free energy at 298.15 K (Hartree): -441.487313
Heat capacity at 298.15 K (cal/mol K): 39.533
Atomization energy at 0 K (kcal/mol): -1979.485925626
Atomization energy at 298.15 K (kcal/mol): -1992.417003589
Atomization enthalpy at 298.15 K (kcal/mol): -2004.864899622
Atomization free energy at 298.15 K (kcal/mol): -1831.949147091