Molecule SMILES: O=C1OCCC1N1CC1
Rotational constants A, B, C (GHz): 2.75941, 1.46084, 1.08079
Dipole moment mu (Debye): 4.0483
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1128.8811
Zero-point vibrational energy (Hartree): 0.148975
Internal energy at 0 K (Hartree): -439.094592
Internal energy at 298.15 K (Hartree): -439.086631
Enthalpy at 298.15 K (Hartree): -439.085687
Free energy at 298.15 K (Hartree): -439.127694
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1756.0738963561
Atomization energy at 298.15 K (kcal/mol): -1767.076011653
Atomization enthalpy at 298.15 K (kcal/mol): -1777.151923666
Atomization free energy at 298.15 K (kcal/mol): -1633.7121513921