Molecule SMILES: C1C2OC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.66679, 3.21144, 2.51439
Dipole moment mu (Debye): 0.7175
Isotropic polarizability alpha (Bohr^3): 62.03
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 618.1518
Zero-point vibrational energy (Hartree): 0.122076
Internal energy at 0 K (Hartree): -362.583991
Internal energy at 298.15 K (Hartree): -362.579071
Enthalpy at 298.15 K (Hartree): -362.578127
Free energy at 298.15 K (Hartree): -362.612647
Heat capacity at 298.15 K (cal/mol K): 21.317
Atomization energy at 0 K (kcal/mol): -1476.5336970721
Atomization energy at 298.15 K (kcal/mol): -1486.778409006
Atomization enthalpy at 298.15 K (kcal/mol): -1495.075960513
Atomization free energy at 298.15 K (kcal/mol): -1374.136150943