Molecule SMILES: CCC(C)COC(N)=O
Rotational constants A, B, C (GHz): 4.24747, 0.6623, 0.60933
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1885.2159
Zero-point vibrational energy (Hartree): 0.192426
Internal energy at 0 K (Hartree): -441.54405
Internal energy at 298.15 K (Hartree): -441.53297
Enthalpy at 298.15 K (Hartree): -441.532026
Free energy at 298.15 K (Hartree): -441.581647
Heat capacity at 298.15 K (cal/mol K): 39.231
Atomization energy at 0 K (kcal/mol): -2037.4275966501
Atomization energy at 298.15 K (kcal/mol): -2050.026722352
Atomization enthalpy at 298.15 K (kcal/mol): -2062.474618385
Atomization free energy at 298.15 K (kcal/mol): -1891.144581097