Molecule SMILES: OCCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 2.33799, 1.08625, 0.84514
Dipole moment mu (Debye): 3.276
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1418.8031
Zero-point vibrational energy (Hartree): 0.182983
Internal energy at 0 K (Hartree): -420.334804
Internal energy at 298.15 K (Hartree): -420.325335
Enthalpy at 298.15 K (Hartree): -420.324391
Free energy at 298.15 K (Hartree): -420.369477
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1894.1955298551
Atomization energy at 298.15 K (kcal/mol): -1906.917019812
Atomization enthalpy at 298.15 K (kcal/mol): -1918.77191984
Atomization free energy at 298.15 K (kcal/mol): -1752.711075625