Molecule SMILES: OCC1(CN=CN1)C#C
Rotational constants A, B, C (GHz): 2.42169, 1.48034, 1.1783
Dipole moment mu (Debye): 2.2654
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1088.9029
Zero-point vibrational energy (Hartree): 0.1361
Internal energy at 0 K (Hartree): -417.974686
Internal energy at 298.15 K (Hartree): -417.966104
Enthalpy at 298.15 K (Hartree): -417.96516
Free energy at 298.15 K (Hartree): -418.007843
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1668.9034836211
Atomization energy at 298.15 K (kcal/mol): -1678.627363085
Atomization enthalpy at 298.15 K (kcal/mol): -1688.1102790931
Atomization free energy at 298.15 K (kcal/mol): -1553.209649291