Molecule SMILES: CN1CCCOCC1=O
Rotational constants A, B, C (GHz): 2.42414, 1.56282, 1.03458
Dipole moment mu (Debye): 4.3364
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1178.548
Zero-point vibrational energy (Hartree): 0.172493
Internal energy at 0 K (Hartree): -440.312839
Internal energy at 298.15 K (Hartree): -440.304078
Enthalpy at 298.15 K (Hartree): -440.303133
Free energy at 298.15 K (Hartree): -440.346472
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1892.683233165
Atomization energy at 298.15 K (kcal/mol): -1904.96044675
Atomization enthalpy at 298.15 K (kcal/mol): -1916.221723264
Atomization free energy at 298.15 K (kcal/mol): -1757.283733708