Molecule SMILES: N#CC1CC(O1)C#N
Rotational constants A, B, C (GHz): 9.00151, 1.08002, 1.03315
Dipole moment mu (Debye): 2.312
Isotropic polarizability alpha (Bohr^3): 60.02
HOMO energy (Hartree): -0.3145
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1047.3452
Zero-point vibrational energy (Hartree): 0.084044
Internal energy at 0 K (Hartree): -377.514314
Internal energy at 298.15 K (Hartree): -377.507124
Enthalpy at 298.15 K (Hartree): -377.50618
Free energy at 298.15 K (Hartree): -377.546743
Heat capacity at 298.15 K (cal/mol K): 24.612
Atomization energy at 0 K (kcal/mol): -1284.549201049
Atomization energy at 298.15 K (kcal/mol): -1290.703181812
Atomization enthalpy at 298.15 K (kcal/mol): -1297.221745304
Atomization free energy at 298.15 K (kcal/mol): -1204.267582116