Molecule SMILES: OCC1(O)CC1N1CC1
Rotational constants A, B, C (GHz): 3.21167, 0.9695, 0.90531
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1377.1231
Zero-point vibrational energy (Hartree): 0.169131
Internal energy at 0 K (Hartree): -440.222996
Internal energy at 298.15 K (Hartree): -440.213447
Enthalpy at 298.15 K (Hartree): -440.212503
Free energy at 298.15 K (Hartree): -440.257545
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1836.3059420781
Atomization energy at 298.15 K (kcal/mol): -1848.088678571
Atomization enthalpy at 298.15 K (kcal/mol): -1859.3505825941
Atomization free energy at 298.15 K (kcal/mol): -1701.481240865