Molecule SMILES: CC(C)C1NC(=O)C1O
Rotational constants A, B, C (GHz): 2.75038, 1.19764, 0.92494
Dipole moment mu (Debye): 2.6599
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1302.1796
Zero-point vibrational energy (Hartree): 0.169195
Internal energy at 0 K (Hartree): -440.309665
Internal energy at 298.15 K (Hartree): -440.299624
Enthalpy at 298.15 K (Hartree): -440.29868
Free energy at 298.15 K (Hartree): -440.344668
Heat capacity at 298.15 K (cal/mol K): 36.493
Atomization energy at 0 K (kcal/mol): -1890.691519599
Atomization energy at 298.15 K (kcal/mol): -1902.165521664
Atomization enthalpy at 298.15 K (kcal/mol): -1913.427425687
Atomization free energy at 298.15 K (kcal/mol): -1756.151707472