Molecule SMILES: CCC1CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.67493, 1.13201, 0.84021
Dipole moment mu (Debye): 3.2455
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1420.2195
Zero-point vibrational energy (Hartree): 0.195703
Internal energy at 0 K (Hartree): -404.380296
Internal energy at 298.15 K (Hartree): -404.371155
Enthalpy at 298.15 K (Hartree): -404.370211
Free energy at 298.15 K (Hartree): -404.414464
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -2071.3463406271
Atomization energy at 298.15 K (kcal/mol): -2085.1628337891
Atomization enthalpy at 298.15 K (kcal/mol): -2097.610729822
Atomization free energy at 298.15 K (kcal/mol): -1923.1676203851