Molecule SMILES: O=C1OCC=C1C1CN1
Rotational constants A, B, C (GHz): 3.44826, 1.35217, 1.05024
Dipole moment mu (Debye): 4.3361
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1112.5748
Zero-point vibrational energy (Hartree): 0.126327
Internal energy at 0 K (Hartree): -437.907749
Internal energy at 298.15 K (Hartree): -437.900326
Enthalpy at 298.15 K (Hartree): -437.899382
Free energy at 298.15 K (Hartree): -437.940005
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1639.1708521831
Atomization energy at 298.15 K (kcal/mol): -1648.7334618341
Atomization enthalpy at 298.15 K (kcal/mol): -1657.623381837
Atomization free energy at 298.15 K (kcal/mol): -1529.649196377