Molecule SMILES: O=C1COC11CN2CC12
Rotational constants A, B, C (GHz): 3.11628, 1.51338, 1.23526
Dipole moment mu (Debye): 0.9328
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 1014.0122
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -437.824267
Internal energy at 298.15 K (Hartree): -437.816839
Enthalpy at 298.15 K (Hartree): -437.815894
Free energy at 298.15 K (Hartree): -437.856468
Heat capacity at 298.15 K (cal/mol K): 28.195
Atomization energy at 0 K (kcal/mol): -1586.7851458451
Atomization energy at 298.15 K (kcal/mol): -1596.3446179511
Atomization enthalpy at 298.15 K (kcal/mol): -1605.233910445
Atomization free energy at 298.15 K (kcal/mol): -1477.228977044