Molecule SMILES: CNC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.77663, 1.33134, 0.95475
Dipole moment mu (Debye): 4.6688
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1256.8962
Zero-point vibrational energy (Hartree): 0.172286
Internal energy at 0 K (Hartree): -440.314186
Internal energy at 298.15 K (Hartree): -440.30532
Enthalpy at 298.15 K (Hartree): -440.304376
Free energy at 298.15 K (Hartree): -440.348143
Heat capacity at 298.15 K (cal/mol K): 32.958
Atomization energy at 0 K (kcal/mol): -1893.5284877881
Atomization energy at 298.15 K (kcal/mol): -1905.7398129281
Atomization enthalpy at 298.15 K (kcal/mol): -1917.001716951
Atomization free energy at 298.15 K (kcal/mol): -1758.332301247