Molecule SMILES: CCC1OC(=N)C1C
Rotational constants A, B, C (GHz): 3.29852, 1.51854, 1.1603
Dipole moment mu (Debye): 2.7565
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1087.9627
Zero-point vibrational energy (Hartree): 0.164998
Internal energy at 0 K (Hartree): -365.076978
Internal energy at 298.15 K (Hartree): -365.068304
Enthalpy at 298.15 K (Hartree): -365.06736
Free energy at 298.15 K (Hartree): -365.110303
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1785.2022366271
Atomization energy at 298.15 K (kcal/mol): -1796.645490751
Atomization enthalpy at 298.15 K (kcal/mol): -1807.315026278
Atomization free energy at 298.15 K (kcal/mol): -1658.992606475