Molecule SMILES: C1C2COC3=CC=C1N23
Rotational constants A, B, C (GHz): 2.81966, 2.43429, 1.5051
Dipole moment mu (Debye): 2.6176
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1832
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 849.4844
Zero-point vibrational energy (Hartree): 0.127359
Internal energy at 0 K (Hartree): -400.68518
Internal energy at 298.15 K (Hartree): -400.679046
Enthalpy at 298.15 K (Hartree): -400.678102
Free energy at 298.15 K (Hartree): -400.715413
Heat capacity at 298.15 K (cal/mol K): 25.394
Atomization energy at 0 K (kcal/mol): -1636.1826543251
Atomization energy at 298.15 K (kcal/mol): -1646.5547505861
Atomization enthalpy at 298.15 K (kcal/mol): -1655.444670589
Atomization free energy at 298.15 K (kcal/mol): -1525.647571484