Molecule SMILES: CCCC(=N)OC1CC1
Rotational constants A, B, C (GHz): 3.6479, 0.76803, 0.67605
Dipole moment mu (Debye): 2.1545
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1756.4812
Zero-point vibrational energy (Hartree): 0.192947
Internal energy at 0 K (Hartree): -404.346537
Internal energy at 298.15 K (Hartree): -404.336372
Enthalpy at 298.15 K (Hartree): -404.335428
Free energy at 298.15 K (Hartree): -404.382955
Heat capacity at 298.15 K (cal/mol K): 36.665
Atomization energy at 0 K (kcal/mol): -2050.162264296
Atomization energy at 298.15 K (kcal/mol): -2063.336188242
Atomization enthalpy at 298.15 K (kcal/mol): -2075.784084275
Atomization free energy at 298.15 K (kcal/mol): -1903.395439304