Molecule SMILES: O=C1CC23COC2CN13
Rotational constants A, B, C (GHz): 3.9469, 1.46347, 1.21561
Dipole moment mu (Debye): 2.5807
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 991.6778
Zero-point vibrational energy (Hartree): 0.125048
Internal energy at 0 K (Hartree): -437.843311
Internal energy at 298.15 K (Hartree): -437.83639
Enthalpy at 298.15 K (Hartree): -437.835446
Free energy at 298.15 K (Hartree): -437.874677
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1598.7354272411
Atomization energy at 298.15 K (kcal/mol): -1608.6130464101
Atomization enthalpy at 298.15 K (kcal/mol): -1617.502966413
Atomization free energy at 298.15 K (kcal/mol): -1488.6552884251