Molecule SMILES: CN=COCC1CCO1
Rotational constants A, B, C (GHz): 3.80265, 0.7892, 0.68474
Dipole moment mu (Debye): 4.1075
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1676.77
Zero-point vibrational energy (Hartree): 0.169385
Internal energy at 0 K (Hartree): -440.255299
Internal energy at 298.15 K (Hartree): -440.245494
Enthalpy at 298.15 K (Hartree): -440.24455
Free energy at 298.15 K (Hartree): -440.291723
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1856.576365305
Atomization energy at 298.15 K (kcal/mol): -1868.198459494
Atomization enthalpy at 298.15 K (kcal/mol): -1879.460363517
Atomization free energy at 298.15 K (kcal/mol): -1722.928243467