Molecule SMILES: CC(C)C1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.71852, 1.05719, 0.95866
Dipole moment mu (Debye): 3.995
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1351.5174
Zero-point vibrational energy (Hartree): 0.168488
Internal energy at 0 K (Hartree): -440.305113
Internal energy at 298.15 K (Hartree): -440.294756
Enthalpy at 298.15 K (Hartree): -440.293812
Free energy at 298.15 K (Hartree): -440.341057
Heat capacity at 298.15 K (cal/mol K): 37.169
Atomization energy at 0 K (kcal/mol): -1887.8350986311
Atomization energy at 298.15 K (kcal/mol): -1899.110807852
Atomization enthalpy at 298.15 K (kcal/mol): -1910.372711875
Atomization free energy at 298.15 K (kcal/mol): -1753.885772473