Molecule SMILES: OCC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.21609, 1.68142, 1.14988
Dipole moment mu (Debye): 5.3649
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1074.0177
Zero-point vibrational energy (Hartree): 0.1368
Internal energy at 0 K (Hartree): -417.965056
Internal energy at 298.15 K (Hartree): -417.956769
Enthalpy at 298.15 K (Hartree): -417.955824
Free energy at 298.15 K (Hartree): -417.998107
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1662.860571951
Atomization energy at 298.15 K (kcal/mol): -1672.76956657
Atomization enthalpy at 298.15 K (kcal/mol): -1682.251855069
Atomization free energy at 298.15 K (kcal/mol): -1547.1002216671