Molecule SMILES: CC(C)C(C)OC(N)=O
Rotational constants A, B, C (GHz): 2.44464, 1.0286, 0.9267
Dipole moment mu (Debye): 2.2982
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1423.7225
Zero-point vibrational energy (Hartree): 0.19178
Internal energy at 0 K (Hartree): -441.54913
Internal energy at 298.15 K (Hartree): -441.538075
Enthalpy at 298.15 K (Hartree): -441.537131
Free energy at 298.15 K (Hartree): -441.585598
Heat capacity at 298.15 K (cal/mol K): 40.01
Atomization energy at 0 K (kcal/mol): -2040.6153423701
Atomization energy at 298.15 K (kcal/mol): -2053.230155797
Atomization enthalpy at 298.15 K (kcal/mol): -2065.67805183
Atomization free energy at 298.15 K (kcal/mol): -1893.6238691561