Molecule SMILES: CCC1COC(=N)C1
Rotational constants A, B, C (GHz): 5.6177, 1.17207, 1.01529
Dipole moment mu (Debye): 3.3556
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1174.5899
Zero-point vibrational energy (Hartree): 0.166772
Internal energy at 0 K (Hartree): -365.095012
Internal energy at 298.15 K (Hartree): -365.086947
Enthalpy at 298.15 K (Hartree): -365.086002
Free energy at 298.15 K (Hartree): -365.127691
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1796.5187339331
Atomization energy at 298.15 K (kcal/mol): -1808.3441410381
Atomization enthalpy at 298.15 K (kcal/mol): -1819.013049056
Atomization free energy at 298.15 K (kcal/mol): -1669.9037329671