Molecule SMILES: C1OC11C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.47641, 1.55126, 1.52368
Dipole moment mu (Debye): 3.3541
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 891.1308
Zero-point vibrational energy (Hartree): 0.125709
Internal energy at 0 K (Hartree): -400.618353
Internal energy at 298.15 K (Hartree): -400.612319
Enthalpy at 298.15 K (Hartree): -400.611375
Free energy at 298.15 K (Hartree): -400.648574
Heat capacity at 298.15 K (cal/mol K): 25.245
Atomization energy at 0 K (kcal/mol): -1594.2481103821
Atomization energy at 298.15 K (kcal/mol): -1604.6829575431
Atomization enthalpy at 298.15 K (kcal/mol): -1613.572877546
Atomization free energy at 298.15 K (kcal/mol): -1483.705497433