Molecule SMILES: CC1(CO)CCC(=N)O1
Rotational constants A, B, C (GHz): 2.4815, 1.30713, 1.14421
Dipole moment mu (Debye): 2.3611
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1181.7869
Zero-point vibrational energy (Hartree): 0.171055
Internal energy at 0 K (Hartree): -440.316419
Internal energy at 298.15 K (Hartree): -440.307413
Enthalpy at 298.15 K (Hartree): -440.306469
Free energy at 298.15 K (Hartree): -440.350018
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1894.9297153851
Atomization energy at 298.15 K (kcal/mol): -1907.053189265
Atomization enthalpy at 298.15 K (kcal/mol): -1918.315093288
Atomization free energy at 298.15 K (kcal/mol): -1759.508880622