Molecule SMILES: OC12C3C1C1C3C21C#C
Rotational constants A, B, C (GHz): 2.98001, 1.65247, 1.25993
Dipole moment mu (Debye): 1.3458
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 983.0118
Zero-point vibrational energy (Hartree): 0.110422
Internal energy at 0 K (Hartree): -383.339423
Internal energy at 298.15 K (Hartree): -383.332002
Enthalpy at 298.15 K (Hartree): -383.331058
Free energy at 298.15 K (Hartree): -383.370942
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1568.1638162701
Atomization energy at 298.15 K (kcal/mol): -1576.840383213
Atomization enthalpy at 298.15 K (kcal/mol): -1585.137307211
Atomization free energy at 298.15 K (kcal/mol): -1465.4292978081