Molecule SMILES: CC(NC=O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.7612, 1.1117, 0.93716
Dipole moment mu (Debye): 2.6116
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1317.3939
Zero-point vibrational energy (Hartree): 0.169122
Internal energy at 0 K (Hartree): -440.298901
Internal energy at 298.15 K (Hartree): -440.289072
Enthalpy at 298.15 K (Hartree): -440.288128
Free energy at 298.15 K (Hartree): -440.334251
Heat capacity at 298.15 K (cal/mol K): 35.87
Atomization energy at 0 K (kcal/mol): -1883.937012723
Atomization energy at 298.15 K (kcal/mol): -1895.544046696
Atomization enthalpy at 298.15 K (kcal/mol): -1906.805950719
Atomization free energy at 298.15 K (kcal/mol): -1749.614946219