Molecule SMILES: OCC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 3.24236, 1.36147, 1.02994
Dipole moment mu (Debye): 1.0656
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1150.7502
Zero-point vibrational energy (Hartree): 0.149476
Internal energy at 0 K (Hartree): -401.945018
Internal energy at 298.15 K (Hartree): -401.937014
Enthalpy at 298.15 K (Hartree): -401.93607
Free energy at 298.15 K (Hartree): -401.978557
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1798.8907179531
Atomization energy at 298.15 K (kcal/mol): -1809.866477872
Atomization enthalpy at 298.15 K (kcal/mol): -1819.942389885
Atomization free energy at 298.15 K (kcal/mol): -1677.0592180941