Molecule SMILES: OCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.50245, 1.63064, 1.40517
Dipole moment mu (Debye): 1.1867
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 911.15
Zero-point vibrational energy (Hartree): 0.143292
Internal energy at 0 K (Hartree): -363.836511
Internal energy at 298.15 K (Hartree): -363.829053
Enthalpy at 298.15 K (Hartree): -363.828109
Free energy at 298.15 K (Hartree): -363.868302
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1634.649649838
Atomization energy at 298.15 K (kcal/mol): -1645.078849418
Atomization enthalpy at 298.15 K (kcal/mol): -1654.562392935
Atomization free energy at 298.15 K (kcal/mol): -1520.848382652