Molecule SMILES: CN=COCCN1CC1
Rotational constants A, B, C (GHz): 2.6612, 0.85829, 0.70958
Dipole moment mu (Debye): 4.0046
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1664.7687
Zero-point vibrational energy (Hartree): 0.180935
Internal energy at 0 K (Hartree): -420.363502
Internal energy at 298.15 K (Hartree): -420.353476
Enthalpy at 298.15 K (Hartree): -420.352532
Free energy at 298.15 K (Hartree): -420.399821
Heat capacity at 298.15 K (cal/mol K): 35.352
Atomization energy at 0 K (kcal/mol): -1912.203783137
Atomization energy at 298.15 K (kcal/mol): -1924.575750581
Atomization enthalpy at 298.15 K (kcal/mol): -1936.430650609
Atomization free energy at 298.15 K (kcal/mol): -1771.752208721