Molecule SMILES: OCC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 5.11046, 1.08906, 1.01247
Dipole moment mu (Debye): 1.104
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1194.8396
Zero-point vibrational energy (Hartree): 0.148992
Internal energy at 0 K (Hartree): -401.856705
Internal energy at 298.15 K (Hartree): -401.849367
Enthalpy at 298.15 K (Hartree): -401.848423
Free energy at 298.15 K (Hartree): -401.888632
Heat capacity at 298.15 K (cal/mol K): 29.1
Atomization energy at 0 K (kcal/mol): -1743.473515636
Atomization energy at 298.15 K (kcal/mol): -1754.8671965491
Atomization enthalpy at 298.15 K (kcal/mol): -1764.943108562
Atomization free energy at 298.15 K (kcal/mol): -1620.630471269