Molecule SMILES: CC1NC(=O)C(C)C1O
Rotational constants A, B, C (GHz): 2.25372, 1.54638, 1.14105
Dipole moment mu (Debye): 4.3849
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1140.9968
Zero-point vibrational energy (Hartree): 0.170925
Internal energy at 0 K (Hartree): -440.335893
Internal energy at 298.15 K (Hartree): -440.326402
Enthalpy at 298.15 K (Hartree): -440.325458
Free energy at 298.15 K (Hartree): -440.369973
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -1907.149825651
Atomization energy at 298.15 K (kcal/mol): -1918.968957666
Atomization enthalpy at 298.15 K (kcal/mol): -1930.230861689
Atomization free energy at 298.15 K (kcal/mol): -1772.030822717