Molecule SMILES: CCC1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.23266, 0.96061, 0.81901
Dipole moment mu (Debye): 5.1245
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1423.1312
Zero-point vibrational energy (Hartree): 0.171828
Internal energy at 0 K (Hartree): -440.305074
Internal energy at 298.15 K (Hartree): -440.296034
Enthalpy at 298.15 K (Hartree): -440.29509
Free energy at 298.15 K (Hartree): -440.339587
Heat capacity at 298.15 K (cal/mol K): 33.024
Atomization energy at 0 K (kcal/mol): -1887.8106257801
Atomization energy at 298.15 K (kcal/mol): -1899.912764354
Atomization enthalpy at 298.15 K (kcal/mol): -1911.1746683771
Atomization free energy at 298.15 K (kcal/mol): -1752.963334243