Molecule SMILES: CCC1CCCOC=N1
Rotational constants A, B, C (GHz): 3.07559, 1.11527, 0.86921
Dipole moment mu (Debye): 2.1287
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1393.5705
Zero-point vibrational energy (Hartree): 0.195316
Internal energy at 0 K (Hartree): -404.364742
Internal energy at 298.15 K (Hartree): -404.355557
Enthalpy at 298.15 K (Hartree): -404.354613
Free energy at 298.15 K (Hartree): -404.399256
Heat capacity at 298.15 K (cal/mol K): 34.425
Atomization energy at 0 K (kcal/mol): -2061.586065641
Atomization energy at 298.15 K (kcal/mol): -2075.3749484071
Atomization enthalpy at 298.15 K (kcal/mol): -2087.82284444
Atomization free energy at 298.15 K (kcal/mol): -1913.6244635131