Molecule SMILES: OC1C2CC2C1CC#C
Rotational constants A, B, C (GHz): 3.38222, 1.21082, 1.03629
Dipole moment mu (Debye): 1.3586
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1188.3195
Zero-point vibrational energy (Hartree): 0.158575
Internal energy at 0 K (Hartree): -385.823852
Internal energy at 298.15 K (Hartree): -385.815222
Enthalpy at 298.15 K (Hartree): -385.814278
Free energy at 298.15 K (Hartree): -385.857042
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1871.462133803
Atomization energy at 298.15 K (kcal/mol): -1882.9342533411
Atomization enthalpy at 298.15 K (kcal/mol): -1893.603161359
Atomization free energy at 298.15 K (kcal/mol): -1743.0342593361