Molecule SMILES: CCC(C)N=C1CCO1
Rotational constants A, B, C (GHz): 2.71985, 0.97158, 0.83773
Dipole moment mu (Debye): 2.1469
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1514.4728
Zero-point vibrational energy (Hartree): 0.19299
Internal energy at 0 K (Hartree): -404.355685
Internal energy at 298.15 K (Hartree): -404.345585
Enthalpy at 298.15 K (Hartree): -404.344641
Free energy at 298.15 K (Hartree): -404.392104
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -2055.902716628
Atomization energy at 298.15 K (kcal/mol): -2069.1174286591
Atomization enthalpy at 298.15 K (kcal/mol): -2081.565324692
Atomization free energy at 298.15 K (kcal/mol): -1909.1365191451