Molecule SMILES: O=C1OCC11CN=CN1
Rotational constants A, B, C (GHz): 3.2678, 1.37925, 1.25841
Dipole moment mu (Debye): 3.1559
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1008.2838
Zero-point vibrational energy (Hartree): 0.114513
Internal energy at 0 K (Hartree): -453.972551
Internal energy at 298.15 K (Hartree): -453.965213
Enthalpy at 298.15 K (Hartree): -453.964269
Free energy at 298.15 K (Hartree): -454.004807
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1531.2305190571
Atomization energy at 298.15 K (kcal/mol): -1539.9572867201
Atomization enthalpy at 298.15 K (kcal/mol): -1548.254210718
Atomization free energy at 298.15 K (kcal/mol): -1428.0862372181