Molecule SMILES: OCC#CC1(CN1)C#N
Rotational constants A, B, C (GHz): 3.05651, 0.78595, 0.68368
Dipole moment mu (Debye): 3.6361
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1609.625
Zero-point vibrational energy (Hartree): 0.111467
Internal energy at 0 K (Hartree): -416.745359
Internal energy at 298.15 K (Hartree): -416.736026
Enthalpy at 298.15 K (Hartree): -416.735082
Free energy at 298.15 K (Hartree): -416.781146
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1525.3413470921
Atomization energy at 298.15 K (kcal/mol): -1532.8168618091
Atomization enthalpy at 298.15 K (kcal/mol): -1541.113785807
Atomization free energy at 298.15 K (kcal/mol): -1424.668823204