Molecule SMILES: OCC1(C#N)C2CC1N2
Rotational constants A, B, C (GHz): 2.42763, 1.64973, 1.1546
Dipole moment mu (Debye): 2.743
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1063.3223
Zero-point vibrational energy (Hartree): 0.136953
Internal energy at 0 K (Hartree): -417.934139
Internal energy at 298.15 K (Hartree): -417.92608
Enthalpy at 298.15 K (Hartree): -417.925135
Free energy at 298.15 K (Hartree): -417.966928
Heat capacity at 298.15 K (cal/mol K): 30.562
Atomization energy at 0 K (kcal/mol): -1643.4598761981
Atomization energy at 298.15 K (kcal/mol): -1653.5119428691
Atomization enthalpy at 298.15 K (kcal/mol): -1662.994231368
Atomization free energy at 298.15 K (kcal/mol): -1527.535118556