Molecule SMILES: CCC(CC)OC(=O)N
Rotational constants A, B, C (GHz): 1.63284, 1.40954, 0.90488
Dipole moment mu (Debye): 2.3219
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1415.774
Zero-point vibrational energy (Hartree): 0.19214
Internal energy at 0 K (Hartree): -441.549104
Internal energy at 298.15 K (Hartree): -441.537951
Enthalpy at 298.15 K (Hartree): -441.537007
Free energy at 298.15 K (Hartree): -441.587647
Heat capacity at 298.15 K (cal/mol K): 39.407
Atomization energy at 0 K (kcal/mol): -2040.5990271361
Atomization energy at 298.15 K (kcal/mol): -2053.1523446811
Atomization enthalpy at 298.15 K (kcal/mol): -2065.6002407141
Atomization free energy at 298.15 K (kcal/mol): -1894.9096350971