Molecule SMILES: C1C2C1C1OC2C11CN1
Rotational constants A, B, C (GHz): 3.01892, 1.83658, 1.48563
Dipole moment mu (Debye): 1.3947
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 926.4396
Zero-point vibrational energy (Hartree): 0.150009
Internal energy at 0 K (Hartree): -401.856103
Internal energy at 298.15 K (Hartree): -401.849524
Enthalpy at 298.15 K (Hartree): -401.84858
Free energy at 298.15 K (Hartree): -401.886657
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1743.0957552181
Atomization energy at 298.15 K (kcal/mol): -1754.965715462
Atomization enthalpy at 298.15 K (kcal/mol): -1765.041627475
Atomization free energy at 298.15 K (kcal/mol): -1619.391140994