Molecule SMILES: C1C2OC3CN4C(C12)C34
Rotational constants A, B, C (GHz): 2.94259, 1.96954, 1.64165
Dipole moment mu (Debye): 0.982
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 879.1485
Zero-point vibrational energy (Hartree): 0.150872
Internal energy at 0 K (Hartree): -401.871731
Internal energy at 298.15 K (Hartree): -401.865394
Enthalpy at 298.15 K (Hartree): -401.864449
Free energy at 298.15 K (Hartree): -401.90205
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1752.9024658701
Atomization energy at 298.15 K (kcal/mol): -1764.924283292
Atomization enthalpy at 298.15 K (kcal/mol): -1774.999567796
Atomization free energy at 298.15 K (kcal/mol): -1629.050387031