Molecule SMILES: OCC1(CC1O)N1CC1
Rotational constants A, B, C (GHz): 2.75031, 1.25911, 1.02
Dipole moment mu (Debye): 3.259
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1220.9288
Zero-point vibrational energy (Hartree): 0.169809
Internal energy at 0 K (Hartree): -440.217509
Internal energy at 298.15 K (Hartree): -440.208375
Enthalpy at 298.15 K (Hartree): -440.207431
Free energy at 298.15 K (Hartree): -440.251127
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1832.8628001951
Atomization energy at 298.15 K (kcal/mol): -1844.9059529231
Atomization enthalpy at 298.15 K (kcal/mol): -1856.167856946
Atomization free energy at 298.15 K (kcal/mol): -1697.4538881031