Molecule SMILES: C1C2C3C4OC4C2N13
Rotational constants A, B, C (GHz): 5.4278, 2.18028, 2.09531
Dipole moment mu (Debye): 3.303
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 684.898
Zero-point vibrational energy (Hartree): 0.121331
Internal energy at 0 K (Hartree): -362.550717
Internal energy at 298.15 K (Hartree): -362.545606
Enthalpy at 298.15 K (Hartree): -362.544661
Free energy at 298.15 K (Hartree): -362.579592
Heat capacity at 298.15 K (cal/mol K): 21.811
Atomization energy at 0 K (kcal/mol): -1455.6539626061
Atomization energy at 298.15 K (kcal/mol): -1465.7788203211
Atomization enthalpy at 298.15 K (kcal/mol): -1474.075744319
Atomization free energy at 298.15 K (kcal/mol): -1353.393840948