Molecule SMILES: O=C1CN2C1C21COC1
Rotational constants A, B, C (GHz): 4.00088, 1.1623, 1.12164
Dipole moment mu (Debye): 1.1481
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1102.7807
Zero-point vibrational energy (Hartree): 0.123876
Internal energy at 0 K (Hartree): -437.822398
Internal energy at 298.15 K (Hartree): -437.814968
Enthalpy at 298.15 K (Hartree): -437.814024
Free energy at 298.15 K (Hartree): -437.854698
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1585.6123315241
Atomization energy at 298.15 K (kcal/mol): -1595.170548612
Atomization enthalpy at 298.15 K (kcal/mol): -1604.060468615
Atomization free energy at 298.15 K (kcal/mol): -1476.118286114