Molecule SMILES: CC1NC(=O)CC1(C)O
Rotational constants A, B, C (GHz): 2.3923, 1.41165, 1.11355
Dipole moment mu (Debye): 3.3868
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1167.5911
Zero-point vibrational energy (Hartree): 0.170274
Internal energy at 0 K (Hartree): -440.341749
Internal energy at 298.15 K (Hartree): -440.332466
Enthalpy at 298.15 K (Hartree): -440.331522
Free energy at 298.15 K (Hartree): -440.375183
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1910.824518355
Atomization energy at 298.15 K (kcal/mol): -1922.774172242
Atomization enthalpy at 298.15 K (kcal/mol): -1934.036076265
Atomization free energy at 298.15 K (kcal/mol): -1775.300144607