Molecule SMILES: OCC1=CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.08837, 1.23277, 1.10498
Dipole moment mu (Debye): 2.9969
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1119.5694
Zero-point vibrational energy (Hartree): 0.148868
Internal energy at 0 K (Hartree): -401.890769
Internal energy at 298.15 K (Hartree): -401.883216
Enthalpy at 298.15 K (Hartree): -401.882272
Free energy at 298.15 K (Hartree): -401.92301
Heat capacity at 298.15 K (cal/mol K): 29.491
Atomization energy at 0 K (kcal/mol): -1764.848982212
Atomization energy at 298.15 K (kcal/mol): -1776.1077486901
Atomization enthalpy at 298.15 K (kcal/mol): -1786.183660703
Atomization free energy at 298.15 K (kcal/mol): -1642.2029756711