Molecule SMILES: OCC1CC2=NC=CN12
Rotational constants A, B, C (GHz): 3.51048, 1.30028, 1.00396
Dipole moment mu (Debye): 2.3387
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1150.5207
Zero-point vibrational energy (Hartree): 0.137926
Internal energy at 0 K (Hartree): -418.002834
Internal energy at 298.15 K (Hartree): -417.994959
Enthalpy at 298.15 K (Hartree): -417.994015
Free energy at 298.15 K (Hartree): -418.036193
Heat capacity at 298.15 K (cal/mol K): 29.101
Atomization energy at 0 K (kcal/mol): -1686.566606953
Atomization energy at 298.15 K (kcal/mol): -1696.73413528
Atomization enthalpy at 298.15 K (kcal/mol): -1706.217051288
Atomization free energy at 298.15 K (kcal/mol): -1570.9995294411