Molecule SMILES: C1C2C3C4OC1C4N23
Rotational constants A, B, C (GHz): 3.69227, 3.11366, 2.45564
Dipole moment mu (Debye): 0.4929
Isotropic polarizability alpha (Bohr^3): 61.58
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 625.3126
Zero-point vibrational energy (Hartree): 0.122369
Internal energy at 0 K (Hartree): -362.600668
Internal energy at 298.15 K (Hartree): -362.59574
Enthalpy at 298.15 K (Hartree): -362.594796
Free energy at 298.15 K (Hartree): -362.629361
Heat capacity at 298.15 K (cal/mol K): 21.21
Atomization energy at 0 K (kcal/mol): -1486.998664665
Atomization energy at 298.15 K (kcal/mol): -1497.238356527
Atomization enthalpy at 298.15 K (kcal/mol): -1505.535908034
Atomization free energy at 298.15 K (kcal/mol): -1384.6243363691