Molecule SMILES: O=C1OCC1N1CC1
Rotational constants A, B, C (GHz): 3.65263, 1.86622, 1.46638
Dipole moment mu (Debye): 2.6441
Isotropic polarizability alpha (Bohr^3): 60.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 856.9111
Zero-point vibrational energy (Hartree): 0.119424
Internal energy at 0 K (Hartree): -399.782391
Internal energy at 298.15 K (Hartree): -399.775315
Enthalpy at 298.15 K (Hartree): -399.774371
Free energy at 298.15 K (Hartree): -399.814251
Heat capacity at 298.15 K (cal/mol K): 25.6
Atomization energy at 0 K (kcal/mol): -1464.3556299091
Atomization energy at 298.15 K (kcal/mol): -1473.24680493
Atomization enthalpy at 298.15 K (kcal/mol): -1481.544356437
Atomization free energy at 298.15 K (kcal/mol): -1363.712598944