Molecule SMILES: CCCC(C)OC(N)=O
Rotational constants A, B, C (GHz): 2.4472, 0.87893, 0.72549
Dipole moment mu (Debye): 2.3296
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1665.6612
Zero-point vibrational energy (Hartree): 0.192279
Internal energy at 0 K (Hartree): -441.549783
Internal energy at 298.15 K (Hartree): -441.538776
Enthalpy at 298.15 K (Hartree): -441.537832
Free energy at 298.15 K (Hartree): -441.586753
Heat capacity at 298.15 K (cal/mol K): 39.332
Atomization energy at 0 K (kcal/mol): -2041.0251057471
Atomization energy at 298.15 K (kcal/mol): -2053.670039606
Atomization enthalpy at 298.15 K (kcal/mol): -2066.117935639
Atomization free energy at 298.15 K (kcal/mol): -1894.348642051