Molecule SMILES: C1C2COCC3C2N13
Rotational constants A, B, C (GHz): 3.4311, 2.61265, 2.01935
Dipole moment mu (Debye): 1.6385
Isotropic polarizability alpha (Bohr^3): 66.43
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 726.7922
Zero-point vibrational energy (Hartree): 0.14568
Internal energy at 0 K (Hartree): -363.81225
Internal energy at 298.15 K (Hartree): -363.806332
Enthalpy at 298.15 K (Hartree): -363.805388
Free energy at 298.15 K (Hartree): -363.841939
Heat capacity at 298.15 K (cal/mol K): 24.294
Atomization energy at 0 K (kcal/mol): -1619.4256539891
Atomization energy at 298.15 K (kcal/mol): -1630.821217429
Atomization enthalpy at 298.15 K (kcal/mol): -1640.304760946
Atomization free energy at 298.15 K (kcal/mol): -1504.305362885