Molecule SMILES: O=C1CC=CC1C#C
Rotational constants A, B, C (GHz): 3.2742, 1.9509, 1.34337
Dipole moment mu (Debye): 2.6788
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 889.9594
Zero-point vibrational energy (Hartree): 0.105948
Internal energy at 0 K (Hartree): -345.394512
Internal energy at 298.15 K (Hartree): -345.387213
Enthalpy at 298.15 K (Hartree): -345.386269
Free energy at 298.15 K (Hartree): -345.426651
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1506.5807105191
Atomization energy at 298.15 K (kcal/mol): -1514.444653307
Atomization enthalpy at 298.15 K (kcal/mol): -1522.149208809
Atomization free energy at 298.15 K (kcal/mol): -1413.3623660421