Molecule SMILES: C#CC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.56632, 1.41966, 1.10773
Dipole moment mu (Debye): 4.0874
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1085.1994
Zero-point vibrational energy (Hartree): 0.099379
Internal energy at 0 K (Hartree): -399.475206
Internal energy at 298.15 K (Hartree): -399.467316
Enthalpy at 298.15 K (Hartree): -399.466372
Free energy at 298.15 K (Hartree): -399.507783
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1504.7646994731
Atomization energy at 298.15 K (kcal/mol): -1512.257784442
Atomization enthalpy at 298.15 K (kcal/mol): -1519.961712435
Atomization free energy at 298.15 K (kcal/mol): -1409.0714595001