Molecule SMILES: COC(C)CCC(N)=O
Rotational constants A, B, C (GHz): 2.79288, 0.90752, 0.76147
Dipole moment mu (Debye): 5.1022
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1562.6258
Zero-point vibrational energy (Hartree): 0.192253
Internal energy at 0 K (Hartree): -441.51991
Internal energy at 298.15 K (Hartree): -441.508871
Enthalpy at 298.15 K (Hartree): -441.507927
Free energy at 298.15 K (Hartree): -441.557269
Heat capacity at 298.15 K (cal/mol K): 39.11
Atomization energy at 0 K (kcal/mol): -2022.2795293901
Atomization energy at 298.15 K (kcal/mol): -2034.9043829611
Atomization enthalpy at 298.15 K (kcal/mol): -2047.352278994
Atomization free energy at 298.15 K (kcal/mol): -1875.8471666951