Molecule SMILES: CCC1OC(=N)CC1C
Rotational constants A, B, C (GHz): 1.91691, 1.53418, 0.95232
Dipole moment mu (Debye): 3.2962
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1317.6707
Zero-point vibrational energy (Hartree): 0.194661
Internal energy at 0 K (Hartree): -404.388149
Internal energy at 298.15 K (Hartree): -404.378721
Enthalpy at 298.15 K (Hartree): -404.377777
Free energy at 298.15 K (Hartree): -404.422374
Heat capacity at 298.15 K (cal/mol K): 35.632
Atomization energy at 0 K (kcal/mol): -2076.2741688041
Atomization energy at 298.15 K (kcal/mol): -2089.910566883
Atomization enthalpy at 298.15 K (kcal/mol): -2102.358462916
Atomization free energy at 298.15 K (kcal/mol): -1928.131216575