Molecule SMILES: OC1C2CCN=COC12
Rotational constants A, B, C (GHz): 2.76313, 1.57952, 1.25816
Dipole moment mu (Debye): 1.5976
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1030.9615
Zero-point vibrational energy (Hartree): 0.1492
Internal energy at 0 K (Hartree): -439.062769
Internal energy at 298.15 K (Hartree): -439.054994
Enthalpy at 298.15 K (Hartree): -439.05405
Free energy at 298.15 K (Hartree): -439.094985
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1736.104677449
Atomization energy at 298.15 K (kcal/mol): -1747.2235094201
Atomization enthalpy at 298.15 K (kcal/mol): -1757.299421433
Atomization free energy at 298.15 K (kcal/mol): -1613.186959511