Molecule SMILES: OC1CCCOC(=N)C1
Rotational constants A, B, C (GHz): 1.99794, 1.74431, 1.0939
Dipole moment mu (Debye): 3.4387
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1148.6901
Zero-point vibrational energy (Hartree): 0.172939
Internal energy at 0 K (Hartree): -440.296595
Internal energy at 298.15 K (Hartree): -440.288019
Enthalpy at 298.15 K (Hartree): -440.287075
Free energy at 298.15 K (Hartree): -440.330339
Heat capacity at 298.15 K (cal/mol K): 32.918
Atomization energy at 0 K (kcal/mol): -1882.4899769691
Atomization energy at 298.15 K (kcal/mol): -1894.8832797191
Atomization enthalpy at 298.15 K (kcal/mol): -1906.145183742
Atomization free energy at 298.15 K (kcal/mol): -1747.1601310111