Molecule SMILES: O=C1CN2CC3OCC123
Rotational constants A, B, C (GHz): 2.9677, 1.69166, 1.27768
Dipole moment mu (Debye): 1.7057
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 971.7516
Zero-point vibrational energy (Hartree): 0.124473
Internal energy at 0 K (Hartree): -437.819261
Internal energy at 298.15 K (Hartree): -437.812236
Enthalpy at 298.15 K (Hartree): -437.811291
Free energy at 298.15 K (Hartree): -437.850817
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1583.643835791
Atomization energy at 298.15 K (kcal/mol): -1593.456194024
Atomization enthalpy at 298.15 K (kcal/mol): -1602.345486518
Atomization free energy at 298.15 K (kcal/mol): -1473.6829236851